REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1pk8_1_H DATA FIRST_RESID 112 DATA SEQUENCE AARVLLVIDE PHTDWAKYFK GKKIHGEIDI KVEQAEFSDL NLVAHANGGF DATA SEQUENCE SVDMEXXXXX XXXVRSLKPD FVLIRQHAFS MARNGDYRSL VIGLQYAGIP DATA SEQUENCE SVNSLHSVYN FCDKPWVFAQ MVRLHKKLGT EEFPLIDQTF YPNHKEMLSS DATA SEQUENCE TTYPVVVKMG HAHSGMGKVK VDNQHDFQDI ASVVALTKTY ATAEPFIDAK DATA SEQUENCE YDVRVQKIGQ NYKAYMRTXX XXXWKXXXXX XXLEQIAMSD RYKLWVDTCS DATA SEQUENCE EIFGGLDICA VEALHGKDGR DHIIEVVGSS MPLIGDHQDE DKQLIVELVV DATA SEQUENCE NKMTQA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 112 A HA 0.000 nan 4.320 nan 0.000 0.244 112 A C 0.000 177.601 177.584 0.028 0.000 1.274 112 A CA 0.000 52.052 52.037 0.025 0.000 0.836 112 A CB 0.000 19.016 19.000 0.026 0.000 0.831 113 A N 2.710 125.545 122.820 0.024 0.000 2.466 113 A HA 0.636 4.956 4.320 -0.000 0.000 0.238 113 A C 0.394 177.993 177.584 0.025 0.000 1.074 113 A CA -0.046 52.005 52.037 0.023 0.000 0.774 113 A CB 0.198 19.209 19.000 0.018 0.000 1.015 113 A HN 0.726 nan 8.150 nan 0.000 0.498 114 R N 0.712 121.225 120.500 0.021 0.000 2.312 114 R HA 0.432 4.772 4.340 -0.000 0.000 0.311 114 R C -1.042 175.263 176.300 0.009 0.000 1.004 114 R CA -0.528 55.586 56.100 0.024 0.000 0.902 114 R CB 1.293 31.603 30.300 0.017 0.000 1.073 114 R HN 0.441 nan 8.270 nan 0.000 0.457 115 V N 5.007 124.936 119.914 0.024 0.000 2.383 115 V HA 0.246 4.366 4.120 -0.000 0.000 0.275 115 V C -0.126 175.971 176.094 0.005 0.000 1.036 115 V CA -0.775 61.529 62.300 0.006 0.000 0.889 115 V CB 1.337 33.171 31.823 0.018 0.000 0.985 115 V HN 0.450 nan 8.190 nan 0.000 0.459 116 L N 6.814 127.997 121.223 -0.067 0.000 2.313 116 L HA 0.680 5.020 4.340 -0.000 0.000 0.283 116 L C -0.861 175.938 176.870 -0.119 0.000 1.013 116 L CA -0.380 54.396 54.840 -0.107 0.000 0.816 116 L CB 1.486 43.348 42.059 -0.329 0.000 1.236 116 L HN 0.613 nan 8.230 nan 0.000 0.419 117 L N 6.571 127.749 121.223 -0.075 0.000 2.287 117 L HA 0.645 4.985 4.340 -0.000 0.000 0.287 117 L C -1.144 175.635 176.870 -0.151 0.000 1.022 117 L CA -0.190 54.596 54.840 -0.091 0.000 0.814 117 L CB 1.614 43.644 42.059 -0.047 0.000 1.217 117 L HN 0.422 nan 8.230 nan 0.000 0.420 118 V N 6.951 126.752 119.914 -0.189 0.000 2.370 118 V HA 0.400 4.519 4.120 -0.000 0.000 0.283 118 V C 0.281 176.227 176.094 -0.247 0.000 1.023 118 V CA -0.406 61.724 62.300 -0.284 0.000 0.857 118 V CB 1.399 32.981 31.823 -0.400 0.000 0.985 118 V HN 0.603 nan 8.190 nan 0.000 0.443 119 I N 4.868 125.245 120.570 -0.321 0.000 2.282 119 I HA 0.468 4.638 4.170 -0.000 0.000 0.290 119 I C -0.414 175.493 176.117 -0.350 0.000 1.090 119 I CA 0.331 61.381 61.300 -0.417 0.000 1.231 119 I CB 0.512 38.074 38.000 -0.730 0.000 1.434 119 I HN 0.589 nan 8.210 nan 0.000 0.487 120 D N 4.591 124.876 120.400 -0.190 0.000 2.622 120 D HA 0.223 4.863 4.640 -0.000 0.000 0.255 120 D C -0.760 175.550 176.300 0.017 0.000 1.246 120 D CA -0.526 53.445 54.000 -0.048 0.000 0.795 120 D CB 1.813 42.689 40.800 0.126 0.000 1.369 120 D HN 0.514 nan 8.370 nan 0.000 0.425 121 E N 0.900 121.134 120.200 0.056 0.000 2.391 121 E HA 0.287 4.637 4.350 -0.000 0.000 0.255 121 E C -1.680 174.991 176.600 0.119 0.000 1.187 121 E CA -1.177 55.265 56.400 0.070 0.000 0.941 121 E CB 0.763 30.508 29.700 0.074 0.000 1.010 121 E HN 0.164 nan 8.360 nan 0.000 0.458 122 P HA -0.244 nan 4.420 nan 0.000 0.223 122 P C 1.175 178.535 177.300 0.101 0.000 1.151 122 P CA 1.322 64.479 63.100 0.095 0.000 0.787 122 P CB -0.113 31.623 31.700 0.060 0.000 0.788 123 H N 0.977 120.061 119.070 0.025 0.000 2.400 123 H HA -0.086 4.470 4.556 -0.000 0.000 0.295 123 H C -0.222 175.090 175.328 -0.028 0.000 1.118 123 H CA 1.372 57.420 56.048 0.002 0.000 1.256 123 H CB -0.415 29.347 29.762 0.001 0.000 1.365 123 H HN 0.064 nan 8.280 nan 0.000 0.502 124 T N 1.118 115.753 114.554 0.136 0.000 2.795 124 T HA 0.106 4.456 4.350 -0.000 0.000 0.282 124 T C -0.484 174.158 174.700 -0.098 0.000 0.980 124 T CA -0.586 61.468 62.100 -0.075 0.000 1.012 124 T CB 1.561 70.228 68.868 -0.335 0.000 0.936 124 T HN 0.183 nan 8.240 nan 0.000 0.457 125 D N 2.014 122.363 120.400 -0.085 0.000 2.639 125 D HA 0.221 4.861 4.640 -0.000 0.000 0.233 125 D C 0.417 176.795 176.300 0.130 0.000 1.161 125 D CA -0.660 53.360 54.000 0.033 0.000 1.003 125 D CB -0.025 40.785 40.800 0.017 0.000 1.034 125 D HN 0.584 nan 8.370 nan 0.000 0.514 126 W N 2.524 123.970 121.300 0.243 0.000 2.331 126 W HA -0.210 4.450 4.660 -0.000 0.000 0.291 126 W C 2.392 179.142 176.519 0.385 0.000 1.214 126 W CA 0.957 58.513 57.345 0.351 0.000 1.228 126 W CB -0.220 29.410 29.460 0.283 0.000 1.135 126 W HN 0.463 nan 8.180 nan 0.000 0.537 127 A N 0.554 123.623 122.820 0.414 0.000 1.948 127 A HA -0.295 4.025 4.320 -0.000 0.000 0.220 127 A C 2.015 179.744 177.584 0.242 0.000 1.177 127 A CA 2.155 54.362 52.037 0.284 0.000 0.636 127 A CB -0.894 18.201 19.000 0.157 0.000 0.815 127 A HN 0.387 nan 8.150 nan 0.000 0.449 128 K N -1.600 118.895 120.400 0.159 0.000 2.026 128 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 128 K C 1.809 178.383 176.600 -0.045 0.000 1.048 128 K CA 1.822 58.108 56.287 -0.002 0.000 0.929 128 K CB -0.405 32.013 32.500 -0.137 0.000 0.713 128 K HN 0.491 nan 8.250 nan 0.000 0.439 129 Y N -0.432 119.897 120.300 0.048 0.000 2.352 129 Y HA -0.123 4.427 4.550 -0.000 0.000 0.292 129 Y C 1.757 177.619 175.900 -0.064 0.000 1.136 129 Y CA 1.188 59.266 58.100 -0.037 0.000 1.227 129 Y CB -0.041 38.352 38.460 -0.112 0.000 0.991 129 Y HN 0.050 nan 8.280 nan 0.000 0.545 130 F N 0.041 120.138 119.950 0.245 0.000 2.743 130 F HA 0.088 4.615 4.527 -0.000 0.000 0.297 130 F C 1.262 177.112 175.800 0.084 0.000 1.131 130 F CA 0.008 58.105 58.000 0.162 0.000 1.426 130 F CB -0.087 39.008 39.000 0.159 0.000 1.116 130 F HN -0.292 nan 8.300 nan 0.000 0.583 131 K N 0.433 120.952 120.400 0.198 0.000 2.530 131 K HA 0.119 4.439 4.320 -0.000 0.000 0.280 131 K C 1.329 177.971 176.600 0.070 0.000 1.004 131 K CA 1.061 57.412 56.287 0.106 0.000 1.071 131 K CB 0.022 32.547 32.500 0.043 0.000 0.876 131 K HN 0.417 nan 8.250 nan 0.000 0.487 132 G N 2.947 111.786 108.800 0.064 0.000 2.184 132 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.264 132 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.264 132 G C -0.292 174.639 174.900 0.051 0.000 0.975 132 G CA 0.232 45.359 45.100 0.044 0.000 0.642 132 G HN 0.535 nan 8.290 nan 0.000 0.536 133 K N 1.043 121.492 120.400 0.082 0.000 2.297 133 K HA 0.501 4.821 4.320 -0.000 0.000 0.286 133 K C 0.427 177.073 176.600 0.077 0.000 1.053 133 K CA 0.101 56.437 56.287 0.080 0.000 0.940 133 K CB 1.302 33.876 32.500 0.123 0.000 1.019 133 K HN 0.410 nan 8.250 nan 0.000 0.475 134 K N 2.241 122.670 120.400 0.048 0.000 2.267 134 K HA 0.504 4.824 4.320 -0.000 0.000 0.246 134 K C -0.074 176.537 176.600 0.018 0.000 0.954 134 K CA -0.741 55.569 56.287 0.039 0.000 0.824 134 K CB 1.768 34.291 32.500 0.039 0.000 1.167 134 K HN 0.382 nan 8.250 nan 0.000 0.431 135 I N 2.572 123.149 120.570 0.010 0.000 2.331 135 I HA 0.095 4.265 4.170 -0.000 0.000 0.292 135 I C 0.265 176.403 176.117 0.035 0.000 0.998 135 I CA -0.007 61.267 61.300 -0.043 0.000 1.267 135 I CB 0.488 38.455 38.000 -0.054 0.000 1.386 135 I HN 0.841 nan 8.210 nan 0.000 0.476 136 H N 4.462 123.538 119.070 0.010 0.000 3.141 136 H HA -0.251 4.305 4.556 -0.000 0.000 0.260 136 H C 1.343 176.678 175.328 0.011 0.000 1.132 136 H CA 0.818 56.873 56.048 0.010 0.000 1.171 136 H CB -0.804 28.965 29.762 0.010 0.000 1.274 136 H HN 1.106 nan 8.280 nan 0.000 0.329 137 G N -0.547 108.318 108.800 0.108 0.000 2.279 137 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.223 137 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.223 137 G C 0.871 175.805 174.900 0.057 0.000 1.015 137 G CA 0.507 45.650 45.100 0.072 0.000 0.621 137 G HN 0.539 nan 8.290 nan 0.000 0.506 138 E N -0.287 119.952 120.200 0.066 0.000 2.639 138 E HA 0.305 4.655 4.350 -0.000 0.000 0.225 138 E C 0.291 176.919 176.600 0.047 0.000 0.921 138 E CA -0.136 56.293 56.400 0.049 0.000 1.184 138 E CB 0.322 30.046 29.700 0.040 0.000 1.160 138 E HN 0.421 nan 8.360 nan 0.000 0.547 139 I N 3.635 124.239 120.570 0.057 0.000 2.371 139 I HA 0.140 4.310 4.170 -0.000 0.000 0.290 139 I C 0.440 176.581 176.117 0.039 0.000 1.028 139 I CA -0.319 61.010 61.300 0.048 0.000 1.345 139 I CB 0.715 38.750 38.000 0.057 0.000 1.407 139 I HN -0.171 nan 8.210 nan 0.000 0.501 140 D N 6.304 126.725 120.400 0.035 0.000 2.354 140 D HA 0.432 5.072 4.640 -0.000 0.000 0.247 140 D C -0.131 176.186 176.300 0.029 0.000 1.138 140 D CA 0.015 54.036 54.000 0.036 0.000 0.958 140 D CB 1.592 42.411 40.800 0.033 0.000 1.144 140 D HN 0.264 nan 8.370 nan 0.000 0.458 141 I N 1.214 121.805 120.570 0.035 0.000 2.410 141 I HA 0.103 4.273 4.170 -0.000 0.000 0.286 141 I C -0.151 175.967 176.117 0.002 0.000 1.009 141 I CA -0.882 60.422 61.300 0.008 0.000 1.111 141 I CB 1.605 39.611 38.000 0.010 0.000 1.262 141 I HN -0.030 nan 8.210 nan 0.000 0.443 142 K N 6.192 126.583 120.400 -0.015 0.000 2.227 142 K HA 0.473 4.793 4.320 -0.000 0.000 0.280 142 K C -1.151 175.420 176.600 -0.048 0.000 1.041 142 K CA -0.283 55.997 56.287 -0.011 0.000 0.905 142 K CB 1.145 33.643 32.500 -0.003 0.000 1.068 142 K HN 0.339 nan 8.250 nan 0.000 0.470 143 V N 4.891 124.783 119.914 -0.037 0.000 2.427 143 V HA 0.376 4.496 4.120 -0.000 0.000 0.286 143 V C -0.332 175.749 176.094 -0.022 0.000 1.034 143 V CA -0.674 61.584 62.300 -0.071 0.000 0.893 143 V CB 1.441 33.244 31.823 -0.033 0.000 0.982 143 V HN 0.745 nan 8.190 nan 0.000 0.452 144 E N 4.017 124.192 120.200 -0.042 0.000 2.199 144 E HA 0.471 4.821 4.350 -0.000 0.000 0.265 144 E C -0.893 175.693 176.600 -0.024 0.000 0.882 144 E CA -0.425 55.964 56.400 -0.019 0.000 0.759 144 E CB 2.797 32.482 29.700 -0.024 0.000 1.148 144 E HN 0.699 nan 8.360 nan 0.000 0.412 145 Q N 1.019 120.823 119.800 0.007 0.000 2.387 145 Q HA 0.784 5.124 4.340 -0.000 0.000 0.273 145 Q C -1.662 174.334 176.000 -0.006 0.000 1.089 145 Q CA -0.729 55.081 55.803 0.011 0.000 0.824 145 Q CB 2.158 30.957 28.738 0.101 0.000 1.367 145 Q HN 0.639 nan 8.270 nan 0.000 0.443 146 A N 2.195 124.990 122.820 -0.040 0.000 2.550 146 A HA 0.318 4.638 4.320 -0.000 0.000 0.295 146 A C -1.700 175.811 177.584 -0.122 0.000 1.001 146 A CA -0.814 51.192 52.037 -0.052 0.000 0.660 146 A CB 0.954 19.928 19.000 -0.044 0.000 1.308 146 A HN 0.739 nan 8.150 nan 0.000 0.426 147 E N 0.166 120.303 120.200 -0.105 0.000 2.283 147 E HA 0.467 4.817 4.350 -0.000 0.000 0.267 147 E C 0.034 176.511 176.600 -0.204 0.000 1.045 147 E CA -0.704 55.593 56.400 -0.171 0.000 0.884 147 E CB 0.456 30.112 29.700 -0.074 0.000 1.106 147 E HN 0.485 nan 8.360 nan 0.000 0.408 148 F N 1.300 121.044 119.950 -0.342 0.000 2.087 148 F HA -0.285 4.242 4.527 -0.000 0.000 0.299 148 F C 2.721 178.204 175.800 -0.529 0.000 1.100 148 F CA 1.958 59.594 58.000 -0.607 0.000 1.226 148 F CB -0.896 37.305 39.000 -1.332 0.000 0.983 148 F HN 0.472 nan 8.300 nan 0.000 0.479 149 S N -1.189 114.373 115.700 -0.229 0.000 2.440 149 S HA -0.179 4.290 4.470 -0.000 0.000 0.238 149 S C 1.167 175.826 174.600 0.098 0.000 1.010 149 S CA 1.587 59.849 58.200 0.103 0.000 0.972 149 S CB -0.447 62.864 63.200 0.186 0.000 0.774 149 S HN 0.351 nan 8.310 nan 0.000 0.501 150 D N 1.037 121.460 120.400 0.038 0.000 2.491 150 D HA 0.428 5.068 4.640 -0.000 0.000 0.228 150 D C -0.368 175.955 176.300 0.038 0.000 1.183 150 D CA 0.068 54.092 54.000 0.040 0.000 0.827 150 D CB 0.292 41.105 40.800 0.020 0.000 0.989 150 D HN 0.414 nan 8.370 nan 0.000 0.494 151 L N 0.099 121.359 121.223 0.062 0.000 2.388 151 L HA 0.460 4.800 4.340 -0.000 0.000 0.264 151 L C -0.169 176.760 176.870 0.100 0.000 0.998 151 L CA -0.727 54.155 54.840 0.071 0.000 0.817 151 L CB 2.512 44.614 42.059 0.071 0.000 1.338 151 L HN -0.211 nan 8.230 nan 0.000 0.414 152 N N 1.356 120.102 118.700 0.078 0.000 2.934 152 N HA 0.829 5.569 4.740 -0.000 0.000 0.253 152 N C -1.879 173.667 175.510 0.059 0.000 1.466 152 N CA -0.338 52.755 53.050 0.073 0.000 0.858 152 N CB 2.674 41.194 38.487 0.054 0.000 1.459 152 N HN 0.480 nan 8.380 nan 0.000 0.532 153 L N -2.316 118.934 121.223 0.044 0.000 2.838 153 L HA 0.784 5.124 4.340 -0.000 0.000 0.266 153 L C -1.692 175.177 176.870 -0.002 0.000 1.040 153 L CA -0.807 54.058 54.840 0.042 0.000 0.906 153 L CB 1.191 43.303 42.059 0.089 0.000 1.501 153 L HN 0.128 nan 8.230 nan 0.000 0.407 154 V N 0.246 120.153 119.914 -0.010 0.000 2.686 154 V HA 0.969 5.089 4.120 -0.000 0.000 0.306 154 V C -0.367 175.649 176.094 -0.130 0.000 1.065 154 V CA 0.084 62.316 62.300 -0.114 0.000 0.894 154 V CB 1.544 33.295 31.823 -0.121 0.000 1.004 154 V HN 1.269 nan 8.190 nan 0.000 0.424 155 A N 3.628 126.288 122.820 -0.267 0.000 2.393 155 A HA 0.879 5.199 4.320 -0.000 0.000 0.306 155 A C -1.029 176.406 177.584 -0.250 0.000 1.050 155 A CA -0.579 51.371 52.037 -0.144 0.000 0.724 155 A CB 1.224 20.230 19.000 0.009 0.000 1.248 155 A HN 0.873 nan 8.150 nan 0.000 0.424 156 H N 1.560 120.770 119.070 0.234 0.000 2.492 156 H HA 0.512 5.068 4.556 -0.000 0.000 0.345 156 H C 1.179 176.661 175.328 0.257 0.000 1.136 156 H CA 0.083 56.269 56.048 0.230 0.000 1.202 156 H CB 2.122 31.973 29.762 0.147 0.000 1.524 156 H HN 0.787 nan 8.280 nan 0.000 0.506 157 A N 3.135 126.173 122.820 0.362 0.000 1.978 157 A HA -0.273 4.047 4.320 -0.000 0.000 0.220 157 A C 1.794 179.431 177.584 0.088 0.000 1.170 157 A CA 1.891 54.009 52.037 0.135 0.000 0.636 157 A CB -0.677 18.376 19.000 0.088 0.000 0.810 157 A HN 0.831 nan 8.150 nan 0.000 0.448 158 N N -1.393 117.386 118.700 0.132 0.000 2.571 158 N HA 0.252 4.992 4.740 -0.000 0.000 0.189 158 N C 1.011 176.579 175.510 0.096 0.000 1.154 158 N CA 1.453 54.553 53.050 0.084 0.000 0.907 158 N CB -0.248 38.276 38.487 0.062 0.000 0.977 158 N HN 0.781 nan 8.380 nan 0.000 0.449 159 G N -2.378 106.505 108.800 0.137 0.000 2.195 159 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.224 159 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.224 159 G C 0.332 175.389 174.900 0.262 0.000 0.990 159 G CA -0.177 45.002 45.100 0.133 0.000 0.639 159 G HN 0.768 nan 8.290 nan 0.000 0.514 160 G N 0.074 109.066 108.800 0.320 0.000 2.539 160 G HA2 0.846 4.806 3.960 -0.000 0.000 0.258 160 G HA3 0.846 4.806 3.960 -0.000 0.000 0.258 160 G C -0.348 174.923 174.900 0.619 0.000 1.202 160 G CA 0.208 45.552 45.100 0.406 0.000 0.851 160 G HN 1.718 nan 8.290 nan 0.000 0.556 161 F N -1.483 118.577 119.950 0.182 0.000 2.952 161 F HA 0.700 5.227 4.527 -0.000 0.000 0.329 161 F C -0.993 174.842 175.800 0.058 0.000 1.137 161 F CA -1.384 56.668 58.000 0.086 0.000 0.889 161 F CB 1.152 40.177 39.000 0.042 0.000 1.335 161 F HN 0.803 nan 8.300 nan 0.000 0.449 162 S N 0.982 116.569 115.700 -0.189 0.000 2.533 162 S HA 0.795 5.264 4.470 -0.000 0.000 0.271 162 S C -2.288 172.272 174.600 -0.068 0.000 1.143 162 S CA -0.496 57.536 58.200 -0.280 0.000 0.891 162 S CB 1.735 64.853 63.200 -0.138 0.000 1.105 162 S HN 1.021 nan 8.310 nan 0.000 0.468 163 V N 4.321 124.193 119.914 -0.070 0.000 2.384 163 V HA 0.488 4.608 4.120 -0.000 0.000 0.287 163 V C -0.899 175.193 176.094 -0.004 0.000 1.020 163 V CA -0.741 61.574 62.300 0.024 0.000 0.850 163 V CB 1.693 33.557 31.823 0.067 0.000 0.987 163 V HN 0.855 nan 8.190 nan 0.000 0.436 164 D N 5.416 125.823 120.400 0.012 0.000 2.280 164 D HA 0.382 5.022 4.640 -0.000 0.000 0.236 164 D C -0.318 175.992 176.300 0.016 0.000 1.082 164 D CA -0.135 53.870 54.000 0.007 0.000 0.834 164 D CB 2.200 43.006 40.800 0.010 0.000 1.100 164 D HN 0.426 nan 8.370 nan 0.000 0.486 165 M N 2.329 121.934 119.600 0.008 0.000 2.268 165 M HA 0.219 4.699 4.480 -0.000 0.000 0.344 165 M C -0.723 175.585 176.300 0.012 0.000 1.106 165 M CA 0.154 55.460 55.300 0.010 0.000 1.010 165 M CB 1.013 33.614 32.600 0.001 0.000 1.649 165 M HN 0.454 nan 8.290 nan 0.000 0.443 176 R N 2.254 122.754 120.500 -0.001 0.000 2.562 176 R HA 0.887 5.227 4.340 -0.000 0.000 0.298 176 R C -0.236 176.056 176.300 -0.013 0.000 0.961 176 R CA -0.481 55.615 56.100 -0.007 0.000 0.881 176 R CB 2.145 32.441 30.300 -0.006 0.000 1.159 176 R HN 0.674 nan 8.270 nan 0.000 0.450 177 S N 3.670 119.355 115.700 -0.023 0.000 2.509 177 S HA 0.704 5.174 4.470 -0.000 0.000 0.297 177 S C -0.015 174.550 174.600 -0.058 0.000 1.118 177 S CA -0.840 57.336 58.200 -0.040 0.000 1.074 177 S CB 0.997 64.169 63.200 -0.047 0.000 1.038 177 S HN 0.634 nan 8.310 nan 0.000 0.498 178 L N -0.601 120.575 121.223 -0.078 0.000 2.322 178 L HA 0.739 5.079 4.340 -0.000 0.000 0.252 178 L C -0.855 175.905 176.870 -0.184 0.000 1.055 178 L CA -1.189 53.595 54.840 -0.094 0.000 0.849 178 L CB 1.600 43.630 42.059 -0.048 0.000 1.446 178 L HN 0.573 nan 8.230 nan 0.000 0.416 179 K N 0.859 121.151 120.400 -0.179 0.000 2.646 179 K HA 0.446 4.766 4.320 -0.000 0.000 0.210 179 K C -2.648 173.972 176.600 0.032 0.000 1.020 179 K CA -1.471 54.638 56.287 -0.296 0.000 1.040 179 K CB 1.478 33.762 32.500 -0.360 0.000 1.253 179 K HN 0.353 nan 8.250 nan 0.000 0.532 180 P HA 0.053 nan 4.420 nan 0.000 0.271 180 P C -0.145 177.296 177.300 0.235 0.000 1.216 180 P CA -0.108 63.091 63.100 0.166 0.000 0.776 180 P CB 0.819 32.599 31.700 0.133 0.000 0.881 181 D N 0.959 121.459 120.400 0.167 0.000 2.346 181 D HA 0.129 4.769 4.640 -0.000 0.000 0.206 181 D C -0.020 176.403 176.300 0.205 0.000 1.001 181 D CA 0.970 55.074 54.000 0.173 0.000 0.871 181 D CB 0.244 41.130 40.800 0.144 0.000 0.943 181 D HN 0.268 nan 8.370 nan 0.000 0.518 182 F N 0.114 120.061 119.950 -0.005 0.000 2.678 182 F HA 0.310 4.837 4.527 -0.000 0.000 0.308 182 F C -1.649 174.112 175.800 -0.065 0.000 1.118 182 F CA -0.872 57.105 58.000 -0.038 0.000 0.959 182 F CB 1.564 40.531 39.000 -0.055 0.000 1.305 182 F HN -0.427 nan 8.300 nan 0.000 0.443 183 V N 4.471 124.244 119.914 -0.234 0.000 2.789 183 V HA 0.585 4.705 4.120 -0.000 0.000 0.311 183 V C -1.476 174.580 176.094 -0.063 0.000 1.073 183 V CA -0.800 61.433 62.300 -0.112 0.000 0.921 183 V CB 1.899 33.629 31.823 -0.156 0.000 1.009 183 V HN 0.629 nan 8.190 nan 0.000 0.426 184 L N 5.837 127.015 121.223 -0.075 0.000 2.316 184 L HA 0.650 4.990 4.340 -0.000 0.000 0.280 184 L C -0.733 176.009 176.870 -0.212 0.000 1.006 184 L CA 0.109 54.879 54.840 -0.116 0.000 0.836 184 L CB 1.051 42.977 42.059 -0.222 0.000 1.221 184 L HN 0.570 nan 8.230 nan 0.000 0.418 185 I N 6.043 126.514 120.570 -0.166 0.000 2.291 185 I HA 0.389 4.559 4.170 -0.000 0.000 0.290 185 I C 0.700 176.707 176.117 -0.183 0.000 1.050 185 I CA -0.442 60.748 61.300 -0.184 0.000 1.245 185 I CB 0.773 38.735 38.000 -0.062 0.000 1.405 185 I HN 0.608 nan 8.210 nan 0.000 0.478 186 R N 3.825 124.186 120.500 -0.232 0.000 2.365 186 R HA 0.241 4.581 4.340 -0.000 0.000 0.223 186 R C 0.288 176.477 176.300 -0.185 0.000 0.899 186 R CA 0.096 56.090 56.100 -0.176 0.000 1.059 186 R CB 0.394 30.621 30.300 -0.122 0.000 1.086 186 R HN 0.618 nan 8.270 nan 0.000 0.522 187 Q N -0.168 119.512 119.800 -0.200 0.000 2.241 187 Q HA 0.231 4.570 4.340 -0.000 0.000 0.262 187 Q C -0.742 175.292 176.000 0.057 0.000 1.014 187 Q CA -0.741 54.991 55.803 -0.119 0.000 0.885 187 Q CB 1.513 30.179 28.738 -0.121 0.000 1.311 187 Q HN 0.189 nan 8.270 nan 0.000 0.461 188 H N 0.773 119.958 119.070 0.191 0.000 2.848 188 H HA 0.103 4.659 4.556 -0.000 0.000 0.317 188 H C 0.111 175.685 175.328 0.411 0.000 1.046 188 H CA 0.420 56.584 56.048 0.194 0.000 1.470 188 H CB 1.518 31.239 29.762 -0.068 0.000 1.483 188 H HN 0.819 nan 8.280 nan 0.000 0.548 189 A N 4.315 127.408 122.820 0.455 0.000 2.067 189 A HA -0.008 4.312 4.320 -0.000 0.000 0.217 189 A C 0.284 178.021 177.584 0.254 0.000 1.156 189 A CA 0.647 52.753 52.037 0.115 0.000 0.683 189 A CB 0.098 19.153 19.000 0.092 0.000 0.808 189 A HN 0.475 nan 8.150 nan 0.000 0.455 190 F N -1.374 118.716 119.950 0.234 0.000 2.608 190 F HA 0.601 5.128 4.527 -0.000 0.000 0.309 190 F C -0.655 175.356 175.800 0.352 0.000 1.103 190 F CA -0.675 57.417 58.000 0.153 0.000 0.954 190 F CB 1.823 40.798 39.000 -0.042 0.000 1.267 190 F HN -0.138 nan 8.300 nan 0.000 0.444 191 S N 5.423 120.669 115.700 -0.757 0.000 2.543 191 S HA 0.405 4.875 4.470 -0.000 0.000 0.273 191 S C -0.144 173.910 174.600 -0.909 0.000 1.152 191 S CA -0.657 57.195 58.200 -0.580 0.000 0.910 191 S CB 1.426 64.530 63.200 -0.160 0.000 1.105 191 S HN 0.803 nan 8.310 nan 0.000 0.465 192 M N 2.984 122.190 119.600 -0.656 0.000 2.628 192 M HA 0.218 4.698 4.480 -0.000 0.000 0.232 192 M C 0.769 176.909 176.300 -0.266 0.000 1.128 192 M CA 0.192 55.227 55.300 -0.441 0.000 1.040 192 M CB -0.352 32.094 32.600 -0.257 0.000 1.608 192 M HN 0.676 nan 8.290 nan 0.000 0.507 193 A N 0.879 123.550 122.820 -0.248 0.000 2.302 193 A HA 0.394 4.714 4.320 -0.000 0.000 0.285 193 A C 0.167 177.665 177.584 -0.143 0.000 1.105 193 A CA -0.540 51.405 52.037 -0.153 0.000 0.816 193 A CB 0.365 19.299 19.000 -0.112 0.000 1.067 193 A HN 0.446 nan 8.150 nan 0.000 0.489 194 R N 1.094 121.535 120.500 -0.099 0.000 2.523 194 R HA -0.055 4.285 4.340 -0.000 0.000 0.281 194 R C -0.159 176.089 176.300 -0.085 0.000 0.969 194 R CA 1.033 57.082 56.100 -0.084 0.000 1.093 194 R CB -0.190 30.078 30.300 -0.054 0.000 0.917 194 R HN 0.861 nan 8.270 nan 0.000 0.408 195 N N 1.342 119.973 118.700 -0.115 0.000 2.800 195 N HA -0.155 4.585 4.740 -0.000 0.000 0.250 195 N C 0.329 175.684 175.510 -0.258 0.000 1.078 195 N CA 1.417 54.383 53.050 -0.141 0.000 0.804 195 N CB -1.204 37.268 38.487 -0.025 0.000 1.135 195 N HN 0.830 nan 8.380 nan 0.000 0.565 196 G N -1.042 107.588 108.800 -0.283 0.000 3.233 196 G HA2 0.017 3.977 3.960 -0.000 0.000 0.234 196 G HA3 0.017 3.977 3.960 -0.000 0.000 0.234 196 G C -0.064 174.553 174.900 -0.471 0.000 1.137 196 G CA 0.051 44.982 45.100 -0.282 0.000 0.763 196 G HN 0.283 nan 8.290 nan 0.000 0.549 197 D N 0.378 120.454 120.400 -0.540 0.000 2.411 197 D HA 0.228 4.868 4.640 -0.000 0.000 0.225 197 D C -0.417 175.576 176.300 -0.511 0.000 1.156 197 D CA -0.668 53.179 54.000 -0.255 0.000 0.874 197 D CB 0.507 41.291 40.800 -0.027 0.000 1.034 197 D HN 0.206 nan 8.370 nan 0.000 0.502 198 Y N 2.221 122.483 120.300 -0.062 0.000 2.660 198 Y HA 0.263 4.812 4.550 -0.000 0.000 0.254 198 Y C 1.968 177.709 175.900 -0.264 0.000 1.176 198 Y CA -0.449 57.482 58.100 -0.281 0.000 1.195 198 Y CB 0.302 38.292 38.460 -0.782 0.000 1.190 198 Y HN 0.253 nan 8.280 nan 0.000 0.535 199 R N 0.134 120.609 120.500 -0.042 0.000 2.091 199 R HA -0.193 4.147 4.340 -0.000 0.000 0.238 199 R C 2.380 178.678 176.300 -0.004 0.000 1.136 199 R CA 1.867 57.929 56.100 -0.063 0.000 0.959 199 R CB -0.425 29.763 30.300 -0.186 0.000 0.856 199 R HN 0.384 nan 8.270 nan 0.000 0.437 200 S N 0.954 116.650 115.700 -0.007 0.000 2.419 200 S HA -0.099 4.371 4.470 -0.000 0.000 0.235 200 S C 1.999 176.616 174.600 0.029 0.000 1.019 200 S CA 0.940 59.146 58.200 0.009 0.000 0.982 200 S CB -0.337 62.860 63.200 -0.005 0.000 0.789 200 S HN 0.256 nan 8.310 nan 0.000 0.490 201 L N 0.675 121.924 121.223 0.043 0.000 2.156 201 L HA 0.021 4.361 4.340 -0.000 0.000 0.208 201 L C 2.647 179.575 176.870 0.096 0.000 1.095 201 L CA 0.719 55.608 54.840 0.082 0.000 0.770 201 L CB -0.523 41.615 42.059 0.133 0.000 0.914 201 L HN 0.272 nan 8.230 nan 0.000 0.439 202 V N 0.222 120.182 119.914 0.076 0.000 2.358 202 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 202 V C 2.318 178.468 176.094 0.092 0.000 1.047 202 V CA 1.571 63.937 62.300 0.111 0.000 1.035 202 V CB -0.170 31.729 31.823 0.126 0.000 0.658 202 V HN 0.297 nan 8.190 nan 0.000 0.452 203 I N 0.733 121.358 120.570 0.091 0.000 2.226 203 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 203 I C 2.552 178.711 176.117 0.070 0.000 1.100 203 I CA 1.736 63.075 61.300 0.065 0.000 1.374 203 I CB -0.849 37.189 38.000 0.063 0.000 1.057 203 I HN 0.414 nan 8.210 nan 0.000 0.413 204 G N 0.913 109.739 108.800 0.044 0.000 2.418 204 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.217 204 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.217 204 G C 1.700 176.629 174.900 0.048 0.000 1.158 204 G CA 0.414 45.526 45.100 0.021 0.000 0.771 204 G HN 0.266 nan 8.290 nan 0.000 0.545 205 L N -0.189 121.059 121.223 0.042 0.000 2.083 205 L HA -0.091 4.249 4.340 -0.000 0.000 0.209 205 L C 2.906 179.746 176.870 -0.051 0.000 1.083 205 L CA 1.387 56.224 54.840 -0.004 0.000 0.752 205 L CB -0.300 41.771 42.059 0.021 0.000 0.899 205 L HN 0.259 nan 8.230 nan 0.000 0.433 206 Q N -0.645 119.149 119.800 -0.010 0.000 2.123 206 Q HA -0.236 4.104 4.340 -0.000 0.000 0.199 206 Q C 2.101 178.081 176.000 -0.033 0.000 0.966 206 Q CA 1.547 57.327 55.803 -0.038 0.000 0.845 206 Q CB -0.382 28.337 28.738 -0.030 0.000 0.907 206 Q HN 0.449 nan 8.270 nan 0.000 0.439 207 Y N -0.193 120.042 120.300 -0.108 0.000 2.224 207 Y HA -0.117 4.433 4.550 -0.000 0.000 0.289 207 Y C 1.859 177.676 175.900 -0.139 0.000 1.146 207 Y CA 1.578 59.617 58.100 -0.102 0.000 1.182 207 Y CB -0.291 38.123 38.460 -0.077 0.000 0.983 207 Y HN 0.231 nan 8.280 nan 0.000 0.524 208 A N -0.679 122.142 122.820 0.001 0.000 2.208 208 A HA 0.287 4.607 4.320 -0.000 0.000 0.209 208 A C 1.796 179.172 177.584 -0.348 0.000 1.161 208 A CA 0.755 52.633 52.037 -0.265 0.000 0.782 208 A CB -1.216 17.427 19.000 -0.595 0.000 0.816 208 A HN 0.802 nan 8.150 nan 0.000 0.477 209 G N -0.304 108.362 108.800 -0.222 0.000 2.246 209 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.273 209 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.273 209 G C -0.027 174.744 174.900 -0.216 0.000 1.055 209 G CA 0.367 45.351 45.100 -0.194 0.000 0.851 209 G HN 0.512 nan 8.290 nan 0.000 0.500 210 I N 1.138 121.558 120.570 -0.250 0.000 2.352 210 I HA 0.247 4.417 4.170 -0.000 0.000 0.290 210 I C -1.591 174.362 176.117 -0.274 0.000 1.036 210 I CA -2.234 58.921 61.300 -0.242 0.000 1.336 210 I CB 1.097 38.961 38.000 -0.226 0.000 1.407 210 I HN -0.074 nan 8.210 nan 0.000 0.497 211 P HA 0.116 nan 4.420 nan 0.000 0.269 211 P C -0.589 176.077 177.300 -1.056 0.000 1.215 211 P CA -0.125 62.676 63.100 -0.498 0.000 0.780 211 P CB 0.876 32.405 31.700 -0.284 0.000 0.898 212 S N 1.047 116.241 115.700 -0.843 0.000 2.588 212 S HA 0.579 5.049 4.470 -0.000 0.000 0.269 212 S C -1.794 172.670 174.600 -0.225 0.000 1.157 212 S CA -0.638 57.124 58.200 -0.729 0.000 0.824 212 S CB 0.994 63.983 63.200 -0.352 0.000 1.126 212 S HN 0.069 nan 8.310 nan 0.000 0.464 213 V N 3.873 123.772 119.914 -0.025 0.000 2.443 213 V HA 0.498 4.618 4.120 -0.000 0.000 0.293 213 V C -0.362 175.730 176.094 -0.004 0.000 1.021 213 V CA -0.903 61.445 62.300 0.079 0.000 0.848 213 V CB 1.513 33.454 31.823 0.197 0.000 0.998 213 V HN 0.900 nan 8.190 nan 0.000 0.424 214 N N 2.027 120.713 118.700 -0.022 0.000 2.317 214 N HA 0.206 4.946 4.740 -0.000 0.000 0.245 214 N C 0.541 176.057 175.510 0.010 0.000 1.294 214 N CA -0.020 53.030 53.050 0.001 0.000 0.924 214 N CB 0.675 39.143 38.487 -0.032 0.000 1.186 214 N HN 0.817 nan 8.380 nan 0.000 0.495 215 S N -0.295 115.433 115.700 0.046 0.000 2.558 215 S HA 0.006 4.476 4.470 -0.000 0.000 0.287 215 S C 1.649 176.285 174.600 0.059 0.000 1.321 215 S CA -0.353 57.876 58.200 0.048 0.000 1.048 215 S CB 0.115 63.380 63.200 0.109 0.000 0.844 215 S HN 0.446 nan 8.310 nan 0.000 0.512 216 L N 0.804 122.048 121.223 0.035 0.000 2.141 216 L HA -0.084 4.256 4.340 -0.000 0.000 0.209 216 L C 2.656 179.592 176.870 0.110 0.000 1.094 216 L CA 1.752 56.627 54.840 0.057 0.000 0.763 216 L CB -0.821 41.248 42.059 0.016 0.000 0.908 216 L HN 0.915 nan 8.230 nan 0.000 0.437 217 H N 0.314 119.406 119.070 0.037 0.000 2.353 217 H HA -0.177 4.379 4.556 -0.000 0.000 0.300 217 H C 2.463 177.853 175.328 0.103 0.000 1.090 217 H CA 1.906 57.985 56.048 0.051 0.000 1.327 217 H CB 0.080 29.873 29.762 0.051 0.000 1.383 217 H HN 0.355 nan 8.280 nan 0.000 0.508 218 S N -0.827 114.951 115.700 0.130 0.000 2.387 218 S HA -0.102 4.368 4.470 -0.000 0.000 0.226 218 S C 2.307 177.000 174.600 0.156 0.000 1.026 218 S CA 1.043 59.339 58.200 0.160 0.000 0.972 218 S CB -0.791 62.604 63.200 0.325 0.000 0.814 218 S HN 0.217 nan 8.310 nan 0.000 0.477 219 V N 1.044 121.028 119.914 0.116 0.000 2.332 219 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 219 V C 2.306 178.490 176.094 0.150 0.000 1.055 219 V CA 2.229 64.608 62.300 0.132 0.000 1.038 219 V CB -1.123 30.770 31.823 0.117 0.000 0.651 219 V HN 0.649 nan 8.190 nan 0.000 0.450 220 Y N 1.370 121.639 120.300 -0.052 0.000 2.200 220 Y HA -0.159 4.391 4.550 -0.000 0.000 0.290 220 Y C 2.392 178.168 175.900 -0.207 0.000 1.137 220 Y CA 1.883 59.907 58.100 -0.126 0.000 1.163 220 Y CB -0.294 38.070 38.460 -0.159 0.000 0.988 220 Y HN 0.258 nan 8.280 nan 0.000 0.518 221 N N -0.626 117.973 118.700 -0.168 0.000 2.515 221 N HA -0.115 4.625 4.740 -0.000 0.000 0.185 221 N C 0.756 176.104 175.510 -0.269 0.000 1.109 221 N CA 0.576 53.368 53.050 -0.431 0.000 0.903 221 N CB -0.218 37.571 38.487 -1.164 0.000 0.969 221 N HN 0.329 nan 8.380 nan 0.000 0.450 222 F N 0.179 120.034 119.950 -0.158 0.000 2.797 222 F HA 0.101 4.628 4.527 -0.000 0.000 0.302 222 F C 1.665 177.568 175.800 0.172 0.000 1.130 222 F CA -0.048 58.026 58.000 0.123 0.000 1.387 222 F CB 0.098 39.220 39.000 0.204 0.000 1.107 222 F HN 0.011 nan 8.300 nan 0.000 0.577 223 C N 0.303 119.615 119.300 0.019 0.000 2.546 223 C HA 0.039 4.499 4.460 -0.000 0.000 0.275 223 C C 0.146 174.772 174.990 -0.606 0.000 1.393 223 C CA 0.278 59.138 59.018 -0.264 0.000 1.703 223 C CB -1.614 25.833 27.740 -0.487 0.000 1.710 223 C HN 0.183 nan 8.230 nan 0.000 0.581 224 D N -0.102 120.211 120.400 -0.145 0.000 2.330 224 D HA 0.088 4.728 4.640 -0.000 0.000 0.249 224 D C 0.475 177.005 176.300 0.383 0.000 1.306 224 D CA -0.233 53.850 54.000 0.137 0.000 0.956 224 D CB 0.738 41.547 40.800 0.015 0.000 1.261 224 D HN 0.196 nan 8.370 nan 0.000 0.544 225 K N 0.921 121.734 120.400 0.689 0.000 2.107 225 K HA -0.181 4.139 4.320 -0.000 0.000 0.211 225 K C -0.916 175.825 176.600 0.235 0.000 1.049 225 K CA 1.603 58.124 56.287 0.389 0.000 0.927 225 K CB -0.365 32.306 32.500 0.284 0.000 0.714 225 K HN 0.262 nan 8.250 nan 0.000 0.452 226 P HA -0.191 nan 4.420 nan 0.000 0.220 226 P C 0.738 178.032 177.300 -0.010 0.000 1.148 226 P CA 0.861 63.930 63.100 -0.053 0.000 0.803 226 P CB -0.101 31.378 31.700 -0.368 0.000 0.782 227 W N 0.233 121.439 121.300 -0.158 0.000 2.381 227 W HA -0.134 4.526 4.660 -0.000 0.000 0.301 227 W C 1.425 177.953 176.519 0.014 0.000 1.205 227 W CA 0.877 58.161 57.345 -0.102 0.000 1.285 227 W CB -0.301 29.103 29.460 -0.094 0.000 1.133 227 W HN -0.254 nan 8.180 nan 0.000 0.521 228 V N 0.729 120.699 119.914 0.094 0.000 2.307 228 V HA -0.323 3.796 4.120 -0.000 0.000 0.245 228 V C 1.989 178.022 176.094 -0.101 0.000 1.045 228 V CA 2.034 64.281 62.300 -0.089 0.000 1.024 228 V CB -1.377 30.274 31.823 -0.286 0.000 0.651 228 V HN 0.102 nan 8.190 nan 0.000 0.449 229 F N 1.439 121.318 119.950 -0.118 0.000 2.161 229 F HA -0.208 4.319 4.527 -0.000 0.000 0.300 229 F C 2.332 178.037 175.800 -0.159 0.000 1.089 229 F CA 1.371 59.312 58.000 -0.098 0.000 1.282 229 F CB -0.427 38.539 39.000 -0.058 0.000 1.010 229 F HN 0.087 nan 8.300 nan 0.000 0.485 230 A N -0.354 122.431 122.820 -0.058 0.000 1.948 230 A HA -0.250 4.070 4.320 -0.000 0.000 0.220 230 A C 2.143 179.538 177.584 -0.315 0.000 1.177 230 A CA 1.744 53.662 52.037 -0.198 0.000 0.636 230 A CB -0.659 18.146 19.000 -0.325 0.000 0.815 230 A HN 0.455 nan 8.150 nan 0.000 0.449 231 Q N -0.785 118.773 119.800 -0.403 0.000 2.079 231 Q HA -0.070 4.270 4.340 -0.000 0.000 0.200 231 Q C 2.169 177.956 176.000 -0.355 0.000 0.974 231 Q CA 1.464 57.005 55.803 -0.437 0.000 0.840 231 Q CB -0.419 27.969 28.738 -0.583 0.000 0.898 231 Q HN 0.777 nan 8.270 nan 0.000 0.430 232 M N -0.294 119.097 119.600 -0.348 0.000 2.229 232 M HA -0.124 4.356 4.480 -0.000 0.000 0.264 232 M C 2.188 178.331 176.300 -0.262 0.000 1.063 232 M CA 0.832 55.958 55.300 -0.290 0.000 1.114 232 M CB -0.182 32.209 32.600 -0.349 0.000 1.387 232 M HN -0.018 nan 8.290 nan 0.000 0.420 233 V N 0.359 120.091 119.914 -0.303 0.000 2.343 233 V HA -0.296 3.824 4.120 -0.000 0.000 0.247 233 V C 2.413 178.452 176.094 -0.093 0.000 1.051 233 V CA 2.026 64.241 62.300 -0.141 0.000 1.036 233 V CB -0.826 30.951 31.823 -0.077 0.000 0.654 233 V HN 0.490 nan 8.190 nan 0.000 0.451 234 R N -0.078 120.318 120.500 -0.174 0.000 2.083 234 R HA -0.149 4.191 4.340 -0.000 0.000 0.237 234 R C 2.297 178.470 176.300 -0.212 0.000 1.137 234 R CA 1.752 57.746 56.100 -0.177 0.000 0.951 234 R CB -0.336 29.837 30.300 -0.213 0.000 0.851 234 R HN 0.452 nan 8.270 nan 0.000 0.434 235 L N -0.412 120.621 121.223 -0.316 0.000 2.083 235 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 235 L C 2.597 179.201 176.870 -0.443 0.000 1.083 235 L CA 1.651 56.200 54.840 -0.483 0.000 0.752 235 L CB -0.629 40.926 42.059 -0.840 0.000 0.899 235 L HN 0.416 nan 8.230 nan 0.000 0.433 236 H N 0.376 119.250 119.070 -0.327 0.000 2.389 236 H HA -0.160 4.396 4.556 -0.000 0.000 0.299 236 H C 2.266 177.558 175.328 -0.059 0.000 1.081 236 H CA 1.628 57.642 56.048 -0.056 0.000 1.345 236 H CB 0.157 29.961 29.762 0.070 0.000 1.393 236 H HN 0.063 nan 8.280 nan 0.000 0.520 237 K N 0.106 120.397 120.400 -0.183 0.000 2.148 237 K HA -0.111 4.209 4.320 -0.000 0.000 0.204 237 K C 2.144 178.629 176.600 -0.192 0.000 1.050 237 K CA 1.245 57.414 56.287 -0.197 0.000 0.942 237 K CB 0.071 32.516 32.500 -0.092 0.000 0.724 237 K HN 0.267 nan 8.250 nan 0.000 0.446 238 K N 0.190 120.479 120.400 -0.185 0.000 2.211 238 K HA -0.006 4.314 4.320 -0.000 0.000 0.201 238 K C 1.597 178.113 176.600 -0.140 0.000 1.052 238 K CA 0.634 56.829 56.287 -0.152 0.000 0.973 238 K CB 0.287 32.693 32.500 -0.156 0.000 0.766 238 K HN 0.096 nan 8.250 nan 0.000 0.466 239 L N -0.058 121.069 121.223 -0.159 0.000 2.408 239 L HA 0.280 4.620 4.340 -0.000 0.000 0.215 239 L C 0.731 177.568 176.870 -0.056 0.000 1.081 239 L CA 0.225 55.017 54.840 -0.080 0.000 0.840 239 L CB 0.230 42.267 42.059 -0.036 0.000 1.002 239 L HN 0.408 nan 8.230 nan 0.000 0.468 240 G N -0.163 108.540 108.800 -0.161 0.000 2.690 240 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.686 240 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.686 240 G C 0.327 175.217 174.900 -0.017 0.000 1.277 240 G CA -0.257 44.743 45.100 -0.165 0.000 0.799 240 G HN -0.025 nan 8.290 nan 0.000 0.613 241 T N 0.994 115.575 114.554 0.045 0.000 2.665 241 T HA -0.129 4.221 4.350 -0.000 0.000 0.268 241 T C 2.244 177.038 174.700 0.155 0.000 1.035 241 T CA 2.223 64.450 62.100 0.212 0.000 1.151 241 T CB -0.280 68.692 68.868 0.174 0.000 0.862 241 T HN 0.672 nan 8.240 nan 0.000 0.438 242 E N 1.569 121.834 120.200 0.107 0.000 2.086 242 E HA -0.182 4.168 4.350 -0.000 0.000 0.200 242 E C 2.115 178.816 176.600 0.170 0.000 1.012 242 E CA 1.485 57.949 56.400 0.106 0.000 0.812 242 E CB -0.369 29.371 29.700 0.067 0.000 0.743 242 E HN 0.679 nan 8.360 nan 0.000 0.453 243 E N -1.321 119.000 120.200 0.202 0.000 2.216 243 E HA 0.048 4.398 4.350 -0.000 0.000 0.192 243 E C 0.049 176.968 176.600 0.532 0.000 0.973 243 E CA 0.002 56.581 56.400 0.298 0.000 0.851 243 E CB 0.261 30.093 29.700 0.221 0.000 0.804 243 E HN 0.044 nan 8.360 nan 0.000 0.477 244 F N 2.430 122.511 119.950 0.218 0.000 2.686 244 F HA 0.249 4.776 4.527 -0.000 0.000 0.365 244 F C -2.466 173.370 175.800 0.059 0.000 1.196 244 F CA -2.709 55.357 58.000 0.109 0.000 1.198 244 F CB 1.661 40.706 39.000 0.076 0.000 1.454 244 F HN -0.227 nan 8.300 nan 0.000 0.539 245 P HA 0.063 nan 4.420 nan 0.000 0.237 245 P C -0.273 176.798 177.300 -0.382 0.000 1.788 245 P CA -0.076 62.912 63.100 -0.187 0.000 1.061 245 P CB 0.399 32.001 31.700 -0.163 0.000 1.967 246 L N 3.338 124.345 121.223 -0.360 0.000 2.455 246 L HA 0.146 4.486 4.340 -0.000 0.000 0.272 246 L C 0.464 177.194 176.870 -0.234 0.000 1.174 246 L CA -0.421 54.188 54.840 -0.386 0.000 0.869 246 L CB -0.030 41.809 42.059 -0.365 0.000 1.130 246 L HN 0.172 nan 8.230 nan 0.000 0.474 247 I N 4.081 124.613 120.570 -0.064 0.000 2.872 247 I HA -0.048 4.122 4.170 -0.000 0.000 0.291 247 I C 0.317 176.475 176.117 0.068 0.000 1.216 247 I CA 0.119 61.455 61.300 0.060 0.000 1.424 247 I CB 0.276 38.334 38.000 0.097 0.000 1.351 247 I HN 0.640 nan 8.210 nan 0.000 0.592 248 D N 6.782 127.203 120.400 0.035 0.000 2.383 248 D HA 0.122 4.762 4.640 -0.000 0.000 0.252 248 D C -0.516 175.795 176.300 0.018 0.000 1.166 248 D CA 0.531 54.541 54.000 0.016 0.000 0.879 248 D CB 1.042 41.838 40.800 -0.007 0.000 1.164 248 D HN 0.490 nan 8.370 nan 0.000 0.462 249 Q N 1.116 120.928 119.800 0.020 0.000 2.416 249 Q HA 0.384 4.724 4.340 -0.000 0.000 0.281 249 Q C -1.513 174.432 176.000 -0.091 0.000 1.067 249 Q CA -0.672 55.080 55.803 -0.085 0.000 0.809 249 Q CB 2.061 30.602 28.738 -0.328 0.000 1.418 249 Q HN 0.276 nan 8.270 nan 0.000 0.411 250 T N 2.268 116.736 114.554 -0.144 0.000 2.841 250 T HA 0.497 4.847 4.350 -0.000 0.000 0.283 250 T C -1.534 172.961 174.700 -0.341 0.000 1.000 250 T CA -0.341 61.615 62.100 -0.241 0.000 0.977 250 T CB 0.546 69.223 68.868 -0.319 0.000 0.979 250 T HN 0.408 nan 8.240 nan 0.000 0.446 251 F N 3.591 123.262 119.950 -0.464 0.000 2.436 251 F HA 0.631 5.158 4.527 -0.000 0.000 0.340 251 F C -1.613 173.923 175.800 -0.439 0.000 1.113 251 F CA -1.252 56.531 58.000 -0.362 0.000 1.022 251 F CB 0.779 39.664 39.000 -0.192 0.000 1.128 251 F HN 0.493 nan 8.300 nan 0.000 0.466 252 Y N 7.393 127.231 120.300 -0.771 0.000 2.345 252 Y HA 0.363 4.913 4.550 -0.000 0.000 0.331 252 Y C -1.902 173.479 175.900 -0.865 0.000 0.959 252 Y CA -2.402 55.355 58.100 -0.571 0.000 1.204 252 Y CB 1.203 39.515 38.460 -0.247 0.000 1.135 252 Y HN 0.476 nan 8.280 nan 0.000 0.477 253 P HA -0.168 nan 4.420 nan 0.000 0.216 253 P C -0.646 176.631 177.300 -0.038 0.000 1.150 253 P CA 1.649 64.626 63.100 -0.206 0.000 0.843 253 P CB 0.311 32.031 31.700 0.033 0.000 0.787 254 N N -4.188 114.482 118.700 -0.050 0.000 2.934 254 N HA 0.026 4.766 4.740 -0.000 0.000 0.253 254 N C 0.892 176.344 175.510 -0.097 0.000 1.466 254 N CA -0.824 52.203 53.050 -0.038 0.000 0.858 254 N CB -0.425 38.025 38.487 -0.062 0.000 1.459 254 N HN -0.054 nan 8.380 nan 0.000 0.532 255 H N -0.260 118.759 119.070 -0.084 0.000 2.460 255 H HA -0.039 4.517 4.556 -0.000 0.000 0.297 255 H C 0.387 175.637 175.328 -0.131 0.000 1.103 255 H CA 1.359 57.318 56.048 -0.147 0.000 1.292 255 H CB 0.028 29.706 29.762 -0.140 0.000 1.376 255 H HN 0.602 nan 8.280 nan 0.000 0.531 256 K N 0.340 120.273 120.400 -0.779 0.000 2.211 256 K HA -0.105 4.215 4.320 -0.000 0.000 0.204 256 K C 1.820 178.317 176.600 -0.171 0.000 1.047 256 K CA 1.295 57.300 56.287 -0.470 0.000 0.935 256 K CB 0.167 32.425 32.500 -0.404 0.000 0.728 256 K HN 0.401 nan 8.250 nan 0.000 0.452 257 E N 0.054 120.192 120.200 -0.103 0.000 2.447 257 E HA 0.043 4.393 4.350 -0.000 0.000 0.195 257 E C 0.400 177.007 176.600 0.013 0.000 1.028 257 E CA 0.230 56.656 56.400 0.042 0.000 0.876 257 E CB 0.233 30.043 29.700 0.184 0.000 0.885 257 E HN 0.327 nan 8.360 nan 0.000 0.500 258 M N 1.865 121.295 119.600 -0.283 0.000 3.070 258 M HA 0.075 4.555 4.480 -0.000 0.000 0.275 258 M C 1.037 177.303 176.300 -0.057 0.000 1.510 258 M CA 0.114 55.102 55.300 -0.519 0.000 1.608 258 M CB 0.041 32.190 32.600 -0.751 0.000 1.266 258 M HN 0.002 nan 8.290 nan 0.000 0.514 259 L N -0.003 121.298 121.223 0.128 0.000 2.189 259 L HA 0.128 4.468 4.340 -0.000 0.000 0.199 259 L C 1.034 178.086 176.870 0.303 0.000 1.074 259 L CA 0.438 55.384 54.840 0.178 0.000 0.783 259 L CB -0.029 42.102 42.059 0.120 0.000 0.955 259 L HN 0.657 nan 8.230 nan 0.000 0.460 260 S N -2.724 113.112 115.700 0.227 0.000 2.724 260 S HA 0.470 4.940 4.470 -0.000 0.000 0.278 260 S C -0.827 173.545 174.600 -0.380 0.000 1.190 260 S CA -0.744 57.437 58.200 -0.031 0.000 0.860 260 S CB 2.056 65.279 63.200 0.039 0.000 1.206 260 S HN -0.048 nan 8.310 nan 0.000 0.507 261 S N -0.014 115.356 115.700 -0.549 0.000 2.547 261 S HA 0.574 5.044 4.470 -0.000 0.000 0.281 261 S C 1.081 175.378 174.600 -0.506 0.000 1.118 261 S CA 0.048 57.847 58.200 -0.668 0.000 0.947 261 S CB 1.269 63.755 63.200 -1.190 0.000 1.053 261 S HN 1.078 nan 8.310 nan 0.000 0.482 262 T N 1.436 115.793 114.554 -0.328 0.000 2.635 262 T HA -0.032 4.318 4.350 -0.000 0.000 0.267 262 T C 1.106 175.654 174.700 -0.253 0.000 1.040 262 T CA 1.878 63.851 62.100 -0.212 0.000 1.156 262 T CB -1.040 67.743 68.868 -0.141 0.000 0.863 262 T HN 0.843 nan 8.240 nan 0.000 0.430 263 T N -1.463 112.872 114.554 -0.364 0.000 2.910 263 T HA 0.689 5.039 4.350 -0.000 0.000 0.287 263 T C -1.515 172.842 174.700 -0.571 0.000 1.050 263 T CA -1.060 60.858 62.100 -0.303 0.000 1.011 263 T CB 1.731 70.503 68.868 -0.160 0.000 1.195 263 T HN 0.279 nan 8.240 nan 0.000 0.540 264 Y N 0.056 120.307 120.300 -0.082 0.000 2.544 264 Y HA 0.598 5.148 4.550 -0.000 0.000 0.342 264 Y C -2.252 173.616 175.900 -0.054 0.000 1.062 264 Y CA -1.803 56.247 58.100 -0.085 0.000 1.023 264 Y CB 1.663 40.062 38.460 -0.102 0.000 1.308 264 Y HN 0.681 nan 8.280 nan 0.000 0.457 265 P HA 0.545 nan 4.420 nan 0.000 0.276 265 P C -1.108 176.232 177.300 0.067 0.000 1.252 265 P CA -0.427 62.730 63.100 0.094 0.000 0.802 265 P CB 1.726 33.324 31.700 -0.171 0.000 1.035 266 V N -2.470 117.479 119.914 0.058 0.000 3.102 266 V HA 0.613 4.733 4.120 -0.000 0.000 0.312 266 V C -0.605 175.516 176.094 0.045 0.000 1.135 266 V CA -0.983 61.338 62.300 0.034 0.000 1.022 266 V CB 1.862 33.676 31.823 -0.015 0.000 1.056 266 V HN 0.260 nan 8.190 nan 0.000 0.436 267 V N 2.588 122.539 119.914 0.062 0.000 2.357 267 V HA 0.473 4.593 4.120 -0.000 0.000 0.284 267 V C -0.032 176.150 176.094 0.148 0.000 1.018 267 V CA -0.433 61.910 62.300 0.071 0.000 0.841 267 V CB 1.502 33.379 31.823 0.090 0.000 0.991 267 V HN 0.771 nan 8.190 nan 0.000 0.437 268 V N 6.052 126.071 119.914 0.174 0.000 2.439 268 V HA 0.433 4.553 4.120 -0.000 0.000 0.282 268 V C 0.085 176.271 176.094 0.153 0.000 1.039 268 V CA -0.677 61.725 62.300 0.171 0.000 0.913 268 V CB 1.560 33.458 31.823 0.125 0.000 0.983 268 V HN 0.808 nan 8.190 nan 0.000 0.460 269 K N 5.782 126.264 120.400 0.137 0.000 2.559 269 K HA 0.552 4.872 4.320 -0.000 0.000 0.249 269 K C -0.937 175.729 176.600 0.110 0.000 0.958 269 K CA -0.425 55.931 56.287 0.116 0.000 0.901 269 K CB 1.829 34.394 32.500 0.108 0.000 1.124 269 K HN 0.589 nan 8.250 nan 0.000 0.437 270 M N 2.250 121.887 119.600 0.061 0.000 2.162 270 M HA 0.168 4.648 4.480 -0.000 0.000 0.356 270 M C 1.085 177.384 176.300 -0.002 0.000 1.303 270 M CA 0.458 55.774 55.300 0.026 0.000 1.116 270 M CB 0.920 33.505 32.600 -0.024 0.000 1.632 270 M HN 0.955 nan 8.290 nan 0.000 0.469 271 G N 1.962 110.741 108.800 -0.035 0.000 2.602 271 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.306 271 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.306 271 G C -0.639 174.327 174.900 0.111 0.000 1.301 271 G CA 0.106 45.074 45.100 -0.219 0.000 0.974 271 G HN 0.884 nan 8.290 nan 0.000 0.547 272 H N 0.366 119.407 119.070 -0.048 0.000 2.685 272 H HA 0.677 5.233 4.556 -0.000 0.000 0.307 272 H C 0.199 175.359 175.328 -0.279 0.000 1.017 272 H CA 0.655 56.700 56.048 -0.004 0.000 1.237 272 H CB 0.543 30.441 29.762 0.226 0.000 1.409 272 H HN 1.149 nan 8.280 nan 0.000 0.488 273 A N 4.560 127.025 122.820 -0.591 0.000 2.610 273 A HA 0.496 4.815 4.320 -0.000 0.000 0.291 273 A C -1.503 175.576 177.584 -0.843 0.000 1.086 273 A CA -0.856 50.783 52.037 -0.663 0.000 0.677 273 A CB 1.409 20.223 19.000 -0.310 0.000 1.278 273 A HN 0.771 nan 8.150 nan 0.000 0.414 274 H N -0.228 118.689 119.070 -0.254 0.000 2.797 274 H HA 0.627 5.183 4.556 -0.000 0.000 0.362 274 H C 0.167 175.423 175.328 -0.120 0.000 1.183 274 H CA -0.019 55.883 56.048 -0.243 0.000 1.197 274 H CB 1.638 31.099 29.762 -0.502 0.000 1.835 274 H HN 0.951 nan 8.280 nan 0.000 0.567 275 S N -0.252 115.494 115.700 0.075 0.000 3.698 275 S HA -0.195 4.275 4.470 -0.000 0.000 0.338 275 S C 1.284 175.871 174.600 -0.022 0.000 1.089 275 S CA 1.253 59.474 58.200 0.035 0.000 0.991 275 S CB -1.585 61.640 63.200 0.042 0.000 0.909 275 S HN 1.320 nan 8.310 nan 0.000 0.485 276 G N 0.186 108.964 108.800 -0.037 0.000 2.199 276 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.254 276 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.254 276 G C 0.098 174.949 174.900 -0.082 0.000 0.982 276 G CA 0.407 45.456 45.100 -0.086 0.000 0.632 276 G HN 0.843 nan 8.290 nan 0.000 0.529 277 M N 1.040 120.597 119.600 -0.073 0.000 2.269 277 M HA 0.420 4.900 4.480 -0.000 0.000 0.350 277 M C 1.552 177.807 176.300 -0.074 0.000 1.429 277 M CA 2.100 57.354 55.300 -0.077 0.000 1.063 277 M CB 0.080 32.626 32.600 -0.090 0.000 1.841 277 M HN 1.613 nan 8.290 nan 0.000 0.455 278 G N 3.304 112.074 108.800 -0.050 0.000 2.159 278 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.256 278 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.256 278 G C -0.448 174.466 174.900 0.023 0.000 0.977 278 G CA 0.211 45.294 45.100 -0.028 0.000 0.652 278 G HN 0.596 nan 8.290 nan 0.000 0.531 279 K N 0.264 120.692 120.400 0.046 0.000 2.213 279 K HA 0.703 5.023 4.320 -0.000 0.000 0.270 279 K C 0.205 176.964 176.600 0.265 0.000 1.002 279 K CA -0.181 56.200 56.287 0.157 0.000 0.868 279 K CB 2.442 35.044 32.500 0.169 0.000 1.093 279 K HN 0.905 nan 8.250 nan 0.000 0.454 280 V N -0.919 119.204 119.914 0.348 0.000 2.925 280 V HA 0.558 4.678 4.120 -0.000 0.000 0.311 280 V C -0.961 175.316 176.094 0.306 0.000 1.104 280 V CA -1.122 61.416 62.300 0.397 0.000 0.954 280 V CB 1.930 33.867 31.823 0.190 0.000 1.022 280 V HN 0.665 nan 8.190 nan 0.000 0.427 281 K N 2.488 122.996 120.400 0.181 0.000 2.227 281 K HA 0.720 5.040 4.320 -0.000 0.000 0.280 281 K C -1.324 175.205 176.600 -0.118 0.000 1.041 281 K CA -0.515 55.598 56.287 -0.290 0.000 0.905 281 K CB 1.634 33.561 32.500 -0.956 0.000 1.068 281 K HN 0.737 nan 8.250 nan 0.000 0.470 282 V N 4.942 124.830 119.914 -0.044 0.000 2.357 282 V HA 0.128 4.248 4.120 -0.000 0.000 0.284 282 V C -0.146 175.978 176.094 0.049 0.000 1.018 282 V CA -0.652 61.688 62.300 0.066 0.000 0.841 282 V CB 1.411 33.398 31.823 0.273 0.000 0.991 282 V HN 0.879 nan 8.190 nan 0.000 0.437 283 D N 3.372 123.733 120.400 -0.064 0.000 2.339 283 D HA 0.093 4.733 4.640 -0.000 0.000 0.217 283 D C 0.341 176.464 176.300 -0.296 0.000 1.050 283 D CA 0.523 54.453 54.000 -0.116 0.000 0.856 283 D CB 0.465 41.173 40.800 -0.153 0.000 0.922 283 D HN 0.806 nan 8.370 nan 0.000 0.518 284 N N -1.568 116.828 118.700 -0.506 0.000 2.961 284 N HA 0.013 4.753 4.740 -0.000 0.000 0.245 284 N C 0.325 175.320 175.510 -0.858 0.000 1.404 284 N CA -0.631 51.847 53.050 -0.954 0.000 0.880 284 N CB 1.280 39.471 38.487 -0.493 0.000 1.461 284 N HN -0.380 nan 8.380 nan 0.000 0.510 285 Q N 0.057 119.360 119.800 -0.829 0.000 2.045 285 Q HA -0.198 4.142 4.340 -0.000 0.000 0.206 285 Q C 1.047 177.107 176.000 0.100 0.000 0.991 285 Q CA 2.283 57.973 55.803 -0.188 0.000 0.851 285 Q CB -0.566 28.118 28.738 -0.090 0.000 0.911 285 Q HN 0.780 nan 8.270 nan 0.000 0.418 286 H N -0.948 118.079 119.070 -0.072 0.000 2.352 286 H HA -0.118 4.438 4.556 -0.000 0.000 0.299 286 H C 1.416 176.736 175.328 -0.014 0.000 1.097 286 H CA 0.838 56.868 56.048 -0.030 0.000 1.311 286 H CB 0.133 29.864 29.762 -0.052 0.000 1.377 286 H HN 0.386 nan 8.280 nan 0.000 0.504 287 D N 0.295 120.752 120.400 0.095 0.000 2.144 287 D HA -0.137 4.503 4.640 -0.000 0.000 0.200 287 D C 1.797 178.154 176.300 0.096 0.000 0.978 287 D CA 0.594 54.628 54.000 0.055 0.000 0.833 287 D CB -0.406 40.400 40.800 0.010 0.000 0.961 287 D HN 0.219 nan 8.370 nan 0.000 0.470 288 F N 1.518 121.470 119.950 0.003 0.000 2.134 288 F HA -0.170 4.357 4.527 -0.000 0.000 0.299 288 F C 2.175 177.987 175.800 0.019 0.000 1.097 288 F CA 1.466 59.499 58.000 0.055 0.000 1.264 288 F CB -0.168 38.934 39.000 0.170 0.000 1.001 288 F HN -0.062 nan 8.300 nan 0.000 0.479 289 Q N -0.415 119.448 119.800 0.105 0.000 2.167 289 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 289 Q C 1.661 177.608 176.000 -0.088 0.000 0.970 289 Q CA 1.475 57.273 55.803 -0.007 0.000 0.855 289 Q CB -0.222 28.554 28.738 0.063 0.000 0.911 289 Q HN 0.392 nan 8.270 nan 0.000 0.438 290 D N 0.566 120.928 120.400 -0.063 0.000 2.103 290 D HA -0.094 4.546 4.640 -0.000 0.000 0.199 290 D C 1.774 178.001 176.300 -0.121 0.000 0.978 290 D CA 0.752 54.703 54.000 -0.080 0.000 0.829 290 D CB -0.017 40.755 40.800 -0.047 0.000 0.981 290 D HN 0.116 nan 8.370 nan 0.000 0.464 291 I N 1.225 121.710 120.570 -0.141 0.000 2.361 291 I HA -0.177 3.993 4.170 -0.000 0.000 0.251 291 I C 2.302 178.272 176.117 -0.245 0.000 1.133 291 I CA 0.580 61.779 61.300 -0.168 0.000 1.413 291 I CB -1.135 36.773 38.000 -0.153 0.000 1.073 291 I HN -0.120 nan 8.210 nan 0.000 0.424 292 A N 0.944 123.559 122.820 -0.341 0.000 1.898 292 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 292 A C 2.551 180.000 177.584 -0.225 0.000 1.181 292 A CA 2.091 53.925 52.037 -0.338 0.000 0.620 292 A CB -0.795 17.976 19.000 -0.382 0.000 0.819 292 A HN 0.533 nan 8.150 nan 0.000 0.442 293 S N -0.280 115.298 115.700 -0.204 0.000 2.399 293 S HA -0.123 4.347 4.470 -0.000 0.000 0.231 293 S C 1.732 176.201 174.600 -0.219 0.000 1.022 293 S CA 1.542 59.609 58.200 -0.221 0.000 0.983 293 S CB -0.829 62.275 63.200 -0.159 0.000 0.803 293 S HN 0.255 nan 8.310 nan 0.000 0.480 294 V N 1.482 121.294 119.914 -0.171 0.000 2.427 294 V HA -0.084 4.036 4.120 -0.000 0.000 0.248 294 V C 2.674 178.682 176.094 -0.143 0.000 1.051 294 V CA 1.396 63.612 62.300 -0.140 0.000 1.048 294 V CB -0.778 30.981 31.823 -0.108 0.000 0.666 294 V HN 0.456 nan 8.190 nan 0.000 0.456 295 V N 0.600 120.423 119.914 -0.150 0.000 2.332 295 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 295 V C 2.770 178.796 176.094 -0.112 0.000 1.055 295 V CA 2.164 64.397 62.300 -0.113 0.000 1.038 295 V CB -1.160 30.602 31.823 -0.100 0.000 0.651 295 V HN 0.575 nan 8.190 nan 0.000 0.450 296 A N -0.438 122.244 122.820 -0.230 0.000 1.948 296 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 296 A C 2.182 179.652 177.584 -0.190 0.000 1.177 296 A CA 1.994 53.811 52.037 -0.367 0.000 0.636 296 A CB -0.553 17.857 19.000 -0.983 0.000 0.815 296 A HN 0.541 nan 8.150 nan 0.000 0.449 297 L N -0.225 120.897 121.223 -0.169 0.000 2.217 297 L HA -0.110 4.230 4.340 -0.000 0.000 0.211 297 L C 2.835 179.652 176.870 -0.088 0.000 1.107 297 L CA 1.621 56.392 54.840 -0.116 0.000 0.783 297 L CB -0.746 41.248 42.059 -0.107 0.000 0.919 297 L HN 0.684 nan 8.230 nan 0.000 0.442 298 T N -3.674 110.826 114.554 -0.089 0.000 3.055 298 T HA -0.097 4.253 4.350 -0.000 0.000 0.265 298 T C 0.962 175.619 174.700 -0.073 0.000 1.111 298 T CA 0.013 62.063 62.100 -0.084 0.000 1.118 298 T CB -0.179 68.632 68.868 -0.096 0.000 0.909 298 T HN 0.248 nan 8.240 nan 0.000 0.501 299 K N 1.117 121.486 120.400 -0.051 0.000 3.148 299 K HA -0.154 4.166 4.320 -0.000 0.000 0.267 299 K C 0.044 176.623 176.600 -0.034 0.000 0.996 299 K CA 0.738 57.014 56.287 -0.019 0.000 0.737 299 K CB -2.140 30.347 32.500 -0.021 0.000 1.308 299 K HN 0.602 nan 8.250 nan 0.000 0.470 300 T N -1.480 113.038 114.554 -0.060 0.000 2.647 300 T HA 0.525 4.875 4.350 -0.000 0.000 0.295 300 T C -1.258 173.388 174.700 -0.090 0.000 1.126 300 T CA -0.786 61.234 62.100 -0.133 0.000 1.040 300 T CB 0.695 69.384 68.868 -0.298 0.000 1.472 300 T HN 0.234 nan 8.240 nan 0.000 0.500 301 Y N 0.417 120.740 120.300 0.038 0.000 2.340 301 Y HA 0.864 5.414 4.550 -0.000 0.000 0.327 301 Y C -0.149 175.751 175.900 -0.001 0.000 1.321 301 Y CA -1.021 57.058 58.100 -0.034 0.000 1.433 301 Y CB 0.144 38.597 38.460 -0.011 0.000 1.373 301 Y HN 0.814 nan 8.280 nan 0.000 0.538 302 A N 0.358 123.344 122.820 0.276 0.000 2.601 302 A HA 0.712 5.032 4.320 -0.000 0.000 0.291 302 A C -0.809 176.932 177.584 0.262 0.000 1.075 302 A CA -0.326 51.866 52.037 0.259 0.000 0.671 302 A CB 0.905 19.979 19.000 0.124 0.000 1.277 302 A HN 1.292 nan 8.150 nan 0.000 0.417 303 T N -1.388 113.312 114.554 0.242 0.000 2.916 303 T HA 0.904 5.254 4.350 -0.000 0.000 0.292 303 T C -0.342 174.491 174.700 0.222 0.000 1.055 303 T CA -0.137 62.068 62.100 0.175 0.000 1.009 303 T CB 1.835 70.727 68.868 0.039 0.000 1.118 303 T HN 2.249 nan 8.240 nan 0.000 0.497 304 A N 1.763 124.710 122.820 0.211 0.000 2.374 304 A HA 0.806 5.126 4.320 -0.000 0.000 0.305 304 A C -0.530 177.100 177.584 0.077 0.000 1.053 304 A CA -0.899 51.285 52.037 0.244 0.000 0.726 304 A CB 1.220 20.517 19.000 0.496 0.000 1.229 304 A HN 1.086 nan 8.150 nan 0.000 0.431 305 E N 1.766 121.993 120.200 0.045 0.000 2.408 305 E HA 0.635 4.985 4.350 -0.000 0.000 0.275 305 E C -3.089 173.496 176.600 -0.025 0.000 0.935 305 E CA -2.354 54.037 56.400 -0.014 0.000 0.775 305 E CB 1.786 31.468 29.700 -0.029 0.000 1.277 305 E HN 0.250 nan 8.360 nan 0.000 0.455 306 P HA -0.009 nan 4.420 nan 0.000 0.266 306 P C -1.013 176.242 177.300 -0.075 0.000 1.195 306 P CA -0.023 63.028 63.100 -0.081 0.000 0.768 306 P CB 0.099 31.729 31.700 -0.116 0.000 0.838 307 F N 4.431 124.272 119.950 -0.182 0.000 2.412 307 F HA 0.398 4.925 4.527 -0.000 0.000 0.348 307 F C -0.320 175.350 175.800 -0.218 0.000 1.102 307 F CA -0.408 57.459 58.000 -0.221 0.000 1.196 307 F CB 0.133 38.981 39.000 -0.253 0.000 1.144 307 F HN 0.141 nan 8.300 nan 0.000 0.541 308 I N 5.414 125.326 120.570 -1.096 0.000 2.362 308 I HA 0.142 4.312 4.170 -0.000 0.000 0.289 308 I C -0.659 174.814 176.117 -1.074 0.000 0.994 308 I CA -0.819 59.942 61.300 -0.899 0.000 1.158 308 I CB 1.336 38.922 38.000 -0.689 0.000 1.315 308 I HN 0.476 nan 8.210 nan 0.000 0.451 309 D N 6.677 126.692 120.400 -0.642 0.000 2.455 309 D HA 0.256 4.896 4.640 -0.000 0.000 0.234 309 D C -0.022 176.134 176.300 -0.240 0.000 1.224 309 D CA 0.021 53.821 54.000 -0.333 0.000 0.999 309 D CB 0.477 41.220 40.800 -0.094 0.000 1.072 309 D HN 0.555 nan 8.370 nan 0.000 0.514 310 A N 4.052 126.735 122.820 -0.229 0.000 2.331 310 A HA 0.221 4.541 4.320 -0.000 0.000 0.283 310 A C 1.377 178.942 177.584 -0.032 0.000 1.142 310 A CA -0.574 51.381 52.037 -0.137 0.000 0.812 310 A CB 0.834 19.769 19.000 -0.107 0.000 1.074 310 A HN 0.589 nan 8.150 nan 0.000 0.497 311 K N 0.855 121.225 120.400 -0.050 0.000 2.116 311 K HA 0.043 4.363 4.320 -0.000 0.000 0.203 311 K C -0.352 176.372 176.600 0.207 0.000 1.052 311 K CA 1.492 57.824 56.287 0.075 0.000 0.952 311 K CB -0.048 32.514 32.500 0.103 0.000 0.729 311 K HN 0.855 nan 8.250 nan 0.000 0.446 312 Y N -1.554 118.838 120.300 0.153 0.000 2.851 312 Y HA 0.278 4.828 4.550 -0.000 0.000 0.359 312 Y C -2.111 173.881 175.900 0.154 0.000 1.231 312 Y CA -2.028 56.152 58.100 0.134 0.000 1.106 312 Y CB 0.387 38.917 38.460 0.115 0.000 1.409 312 Y HN 0.047 nan 8.280 nan 0.000 0.454 313 D N 0.007 120.639 120.400 0.386 0.000 2.423 313 D HA 0.749 5.389 4.640 -0.000 0.000 0.235 313 D C -1.473 175.044 176.300 0.362 0.000 1.011 313 D CA -0.843 53.328 54.000 0.285 0.000 0.963 313 D CB 2.565 43.474 40.800 0.182 0.000 1.349 313 D HN 0.584 nan 8.370 nan 0.000 0.508 314 V N -0.382 119.695 119.914 0.271 0.000 2.876 314 V HA 0.608 4.728 4.120 -0.000 0.000 0.312 314 V C -0.651 175.516 176.094 0.122 0.000 1.085 314 V CA -0.987 61.430 62.300 0.195 0.000 0.945 314 V CB 1.897 33.815 31.823 0.159 0.000 1.017 314 V HN 0.649 nan 8.190 nan 0.000 0.428 315 R N 1.824 122.382 120.500 0.096 0.000 2.502 315 R HA 0.733 5.073 4.340 -0.000 0.000 0.300 315 R C -1.919 174.422 176.300 0.069 0.000 0.984 315 R CA -0.386 55.779 56.100 0.107 0.000 0.882 315 R CB 2.059 32.446 30.300 0.145 0.000 1.180 315 R HN 0.579 nan 8.270 nan 0.000 0.444 316 V N 5.697 125.647 119.914 0.060 0.000 2.347 316 V HA 0.236 4.356 4.120 -0.000 0.000 0.280 316 V C -0.009 176.163 176.094 0.130 0.000 1.021 316 V CA -0.605 61.728 62.300 0.055 0.000 0.847 316 V CB 1.212 33.078 31.823 0.071 0.000 0.990 316 V HN 0.750 nan 8.190 nan 0.000 0.444 317 Q N 3.948 123.822 119.800 0.125 0.000 2.248 317 Q HA 0.736 5.076 4.340 -0.000 0.000 0.263 317 Q C -0.883 175.139 176.000 0.036 0.000 1.007 317 Q CA -1.050 54.814 55.803 0.102 0.000 0.877 317 Q CB 2.696 31.507 28.738 0.121 0.000 1.315 317 Q HN 0.590 nan 8.270 nan 0.000 0.454 318 K N 2.755 123.131 120.400 -0.039 0.000 2.601 318 K HA 0.428 4.748 4.320 -0.000 0.000 0.249 318 K C -1.786 174.728 176.600 -0.142 0.000 0.966 318 K CA -0.459 55.696 56.287 -0.221 0.000 0.827 318 K CB 1.275 33.583 32.500 -0.320 0.000 1.178 318 K HN 0.786 nan 8.250 nan 0.000 0.437 319 I N 4.820 125.308 120.570 -0.137 0.000 2.382 319 I HA 0.293 4.463 4.170 -0.000 0.000 0.285 319 I C 0.974 177.038 176.117 -0.089 0.000 1.007 319 I CA -0.202 61.056 61.300 -0.070 0.000 1.142 319 I CB 1.377 39.364 38.000 -0.021 0.000 1.289 319 I HN 1.069 nan 8.210 nan 0.000 0.453 320 G N 5.962 114.721 108.800 -0.069 0.000 2.646 320 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.324 320 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.324 320 G C 0.592 175.433 174.900 -0.097 0.000 1.195 320 G CA 0.188 45.257 45.100 -0.053 0.000 0.976 320 G HN 0.539 nan 8.290 nan 0.000 0.546 321 Q N 1.242 121.004 119.800 -0.064 0.000 2.179 321 Q HA 0.220 4.560 4.340 -0.000 0.000 0.213 321 Q C 0.587 176.583 176.000 -0.007 0.000 0.833 321 Q CA -0.153 55.629 55.803 -0.035 0.000 0.990 321 Q CB 0.335 29.105 28.738 0.055 0.000 1.132 321 Q HN 0.573 nan 8.270 nan 0.000 0.493 322 N N 0.509 119.164 118.700 -0.074 0.000 2.426 322 N HA 0.149 4.889 4.740 -0.000 0.000 0.275 322 N C -1.345 174.133 175.510 -0.054 0.000 1.019 322 N CA -0.041 53.019 53.050 0.016 0.000 0.941 322 N CB 0.618 39.112 38.487 0.011 0.000 1.123 322 N HN -0.151 nan 8.380 nan 0.000 0.486 323 Y N 1.872 122.173 120.300 0.003 0.000 2.487 323 Y HA 0.509 5.059 4.550 -0.000 0.000 0.337 323 Y C 0.264 176.148 175.900 -0.027 0.000 1.076 323 Y CA -0.587 57.517 58.100 0.006 0.000 1.115 323 Y CB 1.605 40.071 38.460 0.011 0.000 1.235 323 Y HN 0.241 nan 8.280 nan 0.000 0.468 324 K N 1.028 121.503 120.400 0.126 0.000 2.562 324 K HA 0.827 5.147 4.320 -0.000 0.000 0.267 324 K C -1.700 174.852 176.600 -0.079 0.000 0.938 324 K CA -1.009 55.254 56.287 -0.039 0.000 0.840 324 K CB 2.716 35.179 32.500 -0.062 0.000 1.390 324 K HN 0.702 nan 8.250 nan 0.000 0.428 325 A N 2.233 124.911 122.820 -0.236 0.000 2.356 325 A HA 0.732 5.052 4.320 -0.000 0.000 0.310 325 A C -1.861 175.520 177.584 -0.339 0.000 1.075 325 A CA -0.507 51.412 52.037 -0.197 0.000 0.746 325 A CB 0.623 19.563 19.000 -0.100 0.000 1.221 325 A HN 0.588 nan 8.150 nan 0.000 0.443 326 Y N 1.064 121.361 120.300 -0.005 0.000 2.391 326 Y HA 0.562 5.112 4.550 -0.000 0.000 0.341 326 Y C 0.149 176.055 175.900 0.010 0.000 0.965 326 Y CA -0.550 57.559 58.100 0.015 0.000 1.067 326 Y CB 2.334 40.814 38.460 0.033 0.000 1.199 326 Y HN 0.748 nan 8.280 nan 0.000 0.450 327 M N 5.206 124.903 119.600 0.160 0.000 2.180 327 M HA 0.521 5.001 4.480 -0.000 0.000 0.350 327 M C -1.029 175.332 176.300 0.101 0.000 1.125 327 M CA -0.486 54.856 55.300 0.069 0.000 1.031 327 M CB 0.865 33.383 32.600 -0.137 0.000 1.623 327 M HN 0.816 nan 8.290 nan 0.000 0.451 328 R N 3.059 123.644 120.500 0.142 0.000 2.637 328 R HA 0.686 5.026 4.340 -0.000 0.000 0.291 328 R C -1.219 175.177 176.300 0.160 0.000 0.963 328 R CA -0.255 55.920 56.100 0.124 0.000 0.901 328 R CB 2.094 32.465 30.300 0.117 0.000 1.160 328 R HN 0.885 nan 8.270 nan 0.000 0.457 345 E N 3.524 123.808 120.200 0.139 0.000 2.304 345 E HA 0.250 4.600 4.350 -0.000 0.000 0.277 345 E C -1.596 175.132 176.600 0.214 0.000 0.898 345 E CA -0.573 55.913 56.400 0.143 0.000 0.764 345 E CB 2.412 32.139 29.700 0.045 0.000 1.216 345 E HN 0.586 nan 8.360 nan 0.000 0.419 346 Q N 5.409 125.330 119.800 0.203 0.000 2.296 346 Q HA 0.347 4.687 4.340 -0.000 0.000 0.262 346 Q C -0.295 175.660 176.000 -0.075 0.000 0.981 346 Q CA -0.308 55.456 55.803 -0.064 0.000 0.905 346 Q CB 0.565 29.230 28.738 -0.121 0.000 1.186 346 Q HN 0.584 nan 8.270 nan 0.000 0.399 347 I N -0.040 120.462 120.570 -0.113 0.000 3.023 347 I HA 0.786 4.956 4.170 -0.000 0.000 0.312 347 I C -0.352 175.740 176.117 -0.041 0.000 1.056 347 I CA -1.435 59.835 61.300 -0.049 0.000 1.033 347 I CB 1.607 39.604 38.000 -0.004 0.000 1.233 347 I HN 0.622 nan 8.210 nan 0.000 0.462 348 A N 4.570 127.377 122.820 -0.022 0.000 2.498 348 A HA 0.338 4.658 4.320 -0.000 0.000 0.239 348 A C 0.243 177.839 177.584 0.020 0.000 1.068 348 A CA -0.113 51.907 52.037 -0.030 0.000 0.766 348 A CB 0.062 19.028 19.000 -0.056 0.000 1.003 348 A HN 0.687 nan 8.150 nan 0.000 0.497 349 M N 2.746 122.343 119.600 -0.004 0.000 2.188 349 M HA 0.191 4.671 4.480 -0.000 0.000 0.354 349 M C 0.741 176.986 176.300 -0.091 0.000 1.342 349 M CA 0.342 55.661 55.300 0.031 0.000 1.117 349 M CB 0.479 33.059 32.600 -0.032 0.000 1.670 349 M HN 0.896 nan 8.290 nan 0.000 0.466 350 S N 1.808 117.395 115.700 -0.188 0.000 2.722 350 S HA 0.409 4.879 4.470 -0.000 0.000 0.292 350 S C 0.524 174.955 174.600 -0.282 0.000 1.135 350 S CA -0.867 57.127 58.200 -0.343 0.000 1.003 350 S CB 1.528 64.335 63.200 -0.655 0.000 1.067 350 S HN 0.618 nan 8.310 nan 0.000 0.546 351 D N 0.217 120.465 120.400 -0.254 0.000 2.269 351 D HA -0.056 4.584 4.640 -0.000 0.000 0.208 351 D C 1.845 178.011 176.300 -0.224 0.000 0.963 351 D CA 0.681 54.562 54.000 -0.198 0.000 0.864 351 D CB -0.123 40.587 40.800 -0.150 0.000 0.936 351 D HN 0.616 nan 8.370 nan 0.000 0.505 352 R N -0.130 120.159 120.500 -0.352 0.000 2.066 352 R HA -0.156 4.184 4.340 -0.000 0.000 0.232 352 R C 1.985 177.837 176.300 -0.747 0.000 1.131 352 R CA 1.034 56.843 56.100 -0.486 0.000 0.955 352 R CB -0.139 29.817 30.300 -0.572 0.000 0.851 352 R HN 0.100 nan 8.270 nan 0.000 0.432 353 Y N 1.053 120.915 120.300 -0.729 0.000 2.242 353 Y HA -0.118 4.432 4.550 -0.000 0.000 0.291 353 Y C 2.289 178.067 175.900 -0.203 0.000 1.137 353 Y CA 1.017 58.742 58.100 -0.626 0.000 1.181 353 Y CB -0.594 37.666 38.460 -0.333 0.000 0.989 353 Y HN 0.103 nan 8.280 nan 0.000 0.527 354 K N 0.067 120.462 120.400 -0.008 0.000 2.057 354 K HA -0.190 4.130 4.320 -0.000 0.000 0.207 354 K C 2.107 178.794 176.600 0.145 0.000 1.049 354 K CA 1.139 57.449 56.287 0.038 0.000 0.931 354 K CB -0.424 31.972 32.500 -0.172 0.000 0.714 354 K HN 0.200 nan 8.250 nan 0.000 0.440 355 L N 0.602 121.874 121.223 0.082 0.000 2.046 355 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 355 L C 1.807 178.925 176.870 0.414 0.000 1.077 355 L CA 1.671 56.627 54.840 0.194 0.000 0.747 355 L CB -0.629 41.529 42.059 0.166 0.000 0.896 355 L HN 0.312 nan 8.230 nan 0.000 0.432 356 W N -0.865 120.594 121.300 0.265 0.000 2.315 356 W HA -0.200 4.460 4.660 -0.000 0.000 0.323 356 W C 2.820 179.520 176.519 0.302 0.000 1.233 356 W CA 1.555 59.092 57.345 0.320 0.000 1.267 356 W CB -1.582 27.976 29.460 0.162 0.000 1.160 356 W HN 0.080 nan 8.180 nan 0.000 0.474 357 V N 0.625 120.837 119.914 0.497 0.000 2.548 357 V HA -0.212 3.908 4.120 -0.000 0.000 0.249 357 V C 1.906 178.168 176.094 0.281 0.000 1.055 357 V CA 2.345 64.853 62.300 0.346 0.000 1.065 357 V CB -0.548 31.454 31.823 0.298 0.000 0.681 357 V HN -0.056 nan 8.190 nan 0.000 0.462 358 D N 0.078 120.663 120.400 0.308 0.000 2.117 358 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 358 D C 2.346 178.745 176.300 0.164 0.000 0.987 358 D CA 2.088 56.229 54.000 0.235 0.000 0.829 358 D CB -0.363 40.577 40.800 0.232 0.000 0.961 358 D HN 0.691 nan 8.370 nan 0.000 0.460 359 T N -1.418 113.243 114.554 0.179 0.000 2.737 359 T HA -0.143 4.207 4.350 -0.000 0.000 0.265 359 T C 2.421 177.149 174.700 0.048 0.000 1.038 359 T CA 1.131 63.276 62.100 0.075 0.000 1.144 359 T CB -0.978 67.897 68.868 0.011 0.000 0.866 359 T HN 0.118 nan 8.240 nan 0.000 0.434 360 C N 2.557 121.941 119.300 0.140 0.000 2.432 360 C HA 0.046 4.506 4.460 -0.000 0.000 0.280 360 C C 3.338 178.395 174.990 0.111 0.000 1.353 360 C CA 0.897 59.987 59.018 0.119 0.000 1.766 360 C CB -1.529 26.341 27.740 0.217 0.000 1.924 360 C HN 0.824 nan 8.230 nan 0.000 0.509 361 S N 0.705 116.476 115.700 0.119 0.000 2.547 361 S HA -0.072 4.398 4.470 -0.000 0.000 0.235 361 S C 1.251 175.899 174.600 0.080 0.000 0.980 361 S CA 1.073 59.334 58.200 0.102 0.000 0.941 361 S CB -0.564 62.683 63.200 0.078 0.000 0.763 361 S HN 0.754 nan 8.310 nan 0.000 0.532 362 E N 0.929 121.158 120.200 0.048 0.000 2.415 362 E HA 0.243 4.593 4.350 -0.000 0.000 0.197 362 E C 0.869 177.467 176.600 -0.004 0.000 1.007 362 E CA -0.087 56.328 56.400 0.024 0.000 0.890 362 E CB 0.049 29.749 29.700 -0.001 0.000 0.891 362 E HN 0.816 nan 8.360 nan 0.000 0.496 363 I N -1.579 118.954 120.570 -0.062 0.000 2.993 363 I HA -0.036 4.134 4.170 -0.000 0.000 0.286 363 I C -0.205 175.887 176.117 -0.042 0.000 1.215 363 I CA -0.507 60.650 61.300 -0.238 0.000 1.393 363 I CB 0.006 37.680 38.000 -0.543 0.000 1.371 363 I HN -0.006 nan 8.210 nan 0.000 0.602 364 F N 3.177 123.208 119.950 0.135 0.000 3.097 364 F HA -0.165 4.362 4.527 -0.000 0.000 0.278 364 F C 1.511 177.469 175.800 0.264 0.000 0.917 364 F CA 1.161 59.306 58.000 0.242 0.000 0.962 364 F CB -2.290 36.872 39.000 0.270 0.000 0.964 364 F HN 1.076 nan 8.300 nan 0.000 0.668 365 G N -1.698 107.264 108.800 0.270 0.000 2.176 365 G HA2 0.311 4.270 3.960 -0.000 0.000 0.253 365 G HA3 0.311 4.270 3.960 -0.000 0.000 0.253 365 G C 0.910 175.899 174.900 0.148 0.000 0.979 365 G CA 0.649 45.858 45.100 0.180 0.000 0.641 365 G HN 2.357 nan 8.290 nan 0.000 0.530 366 G N -1.236 107.663 108.800 0.164 0.000 3.014 366 G HA2 0.344 4.304 3.960 -0.000 0.000 0.683 366 G HA3 0.344 4.304 3.960 -0.000 0.000 0.683 366 G C -0.678 174.309 174.900 0.145 0.000 1.271 366 G CA -0.330 44.845 45.100 0.126 0.000 0.843 366 G HN 1.197 nan 8.290 nan 0.000 0.612 367 L N 2.750 124.045 121.223 0.119 0.000 2.298 367 L HA 0.406 4.746 4.340 -0.000 0.000 0.284 367 L C 0.769 177.667 176.870 0.048 0.000 1.013 367 L CA -1.065 53.831 54.840 0.093 0.000 0.824 367 L CB 1.506 43.628 42.059 0.106 0.000 1.221 367 L HN 0.612 nan 8.230 nan 0.000 0.418 368 D N 3.055 123.477 120.400 0.037 0.000 2.144 368 D HA 0.038 4.678 4.640 -0.000 0.000 0.200 368 D C 0.550 176.848 176.300 -0.004 0.000 0.978 368 D CA 1.559 55.572 54.000 0.021 0.000 0.833 368 D CB 0.706 41.529 40.800 0.038 0.000 0.961 368 D HN 0.353 nan 8.370 nan 0.000 0.470 369 I N 0.909 121.472 120.570 -0.012 0.000 2.447 369 I HA 0.264 4.434 4.170 -0.000 0.000 0.287 369 I C -0.181 175.922 176.117 -0.024 0.000 1.023 369 I CA -0.618 60.669 61.300 -0.022 0.000 1.083 369 I CB 2.188 40.172 38.000 -0.027 0.000 1.245 369 I HN 0.100 nan 8.210 nan 0.000 0.434 370 C N 3.932 123.233 119.300 0.002 0.000 3.275 370 C HA 0.991 5.451 4.460 -0.000 0.000 0.340 370 C C -1.165 173.870 174.990 0.075 0.000 1.366 370 C CA -0.475 58.567 59.018 0.040 0.000 1.227 370 C CB 1.186 28.973 27.740 0.078 0.000 1.512 370 C HN 1.054 nan 8.230 nan 0.000 0.461 371 A N 0.471 123.363 122.820 0.120 0.000 2.604 371 A HA 0.842 5.162 4.320 -0.000 0.000 0.295 371 A C -1.598 176.085 177.584 0.165 0.000 1.067 371 A CA -0.427 51.691 52.037 0.137 0.000 0.683 371 A CB 1.300 20.374 19.000 0.123 0.000 1.281 371 A HN 1.908 nan 8.150 nan 0.000 0.407 372 V N 1.297 121.310 119.914 0.166 0.000 2.495 372 V HA 0.456 4.576 4.120 -0.000 0.000 0.298 372 V C -0.216 175.943 176.094 0.109 0.000 1.031 372 V CA -0.416 61.968 62.300 0.139 0.000 0.871 372 V CB 1.602 33.520 31.823 0.159 0.000 0.988 372 V HN 0.916 nan 8.190 nan 0.000 0.432 373 E N 2.706 122.949 120.200 0.072 0.000 2.166 373 E HA 0.759 5.109 4.350 -0.000 0.000 0.275 373 E C -0.500 176.104 176.600 0.005 0.000 0.941 373 E CA -0.422 56.021 56.400 0.072 0.000 0.784 373 E CB 2.069 31.830 29.700 0.101 0.000 1.115 373 E HN 0.850 nan 8.360 nan 0.000 0.399 374 A N 3.697 126.540 122.820 0.038 0.000 2.475 374 A HA 0.625 4.945 4.320 -0.000 0.000 0.301 374 A C -1.222 176.420 177.584 0.097 0.000 1.059 374 A CA -0.689 51.348 52.037 0.000 0.000 0.710 374 A CB 0.959 19.924 19.000 -0.058 0.000 1.288 374 A HN 0.555 nan 8.150 nan 0.000 0.408 375 L N 1.749 123.023 121.223 0.084 0.000 2.307 375 L HA 0.405 4.745 4.340 -0.000 0.000 0.284 375 L C -0.395 176.538 176.870 0.105 0.000 1.023 375 L CA -0.693 54.192 54.840 0.075 0.000 0.810 375 L CB 1.588 43.645 42.059 -0.003 0.000 1.231 375 L HN 0.906 nan 8.230 nan 0.000 0.423 376 H N 2.185 121.176 119.070 -0.133 0.000 2.690 376 H HA 0.407 4.963 4.556 -0.000 0.000 0.289 376 H C 0.364 175.553 175.328 -0.232 0.000 1.089 376 H CA -0.331 55.574 56.048 -0.237 0.000 1.299 376 H CB 1.061 30.398 29.762 -0.708 0.000 1.405 376 H HN 0.699 nan 8.280 nan 0.000 0.463 377 G N 3.477 112.077 108.800 -0.333 0.000 2.614 377 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.239 377 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.239 377 G C 0.556 175.277 174.900 -0.299 0.000 1.240 377 G CA -0.623 44.321 45.100 -0.261 0.000 0.842 377 G HN 0.772 nan 8.290 nan 0.000 0.584 378 K N -0.145 120.165 120.400 -0.149 0.000 2.209 378 K HA -0.101 4.219 4.320 -0.000 0.000 0.204 378 K C 1.659 178.221 176.600 -0.062 0.000 1.048 378 K CA 1.358 57.606 56.287 -0.064 0.000 0.940 378 K CB 0.150 32.638 32.500 -0.020 0.000 0.729 378 K HN 0.666 nan 8.250 nan 0.000 0.451 379 D N -0.613 119.733 120.400 -0.091 0.000 2.323 379 D HA -0.005 4.635 4.640 -0.000 0.000 0.239 379 D C 0.931 177.179 176.300 -0.087 0.000 1.129 379 D CA 0.702 54.666 54.000 -0.060 0.000 0.865 379 D CB -0.101 40.675 40.800 -0.040 0.000 0.913 379 D HN 0.246 nan 8.370 nan 0.000 0.517 380 G N 0.197 108.885 108.800 -0.185 0.000 2.162 380 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.260 380 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.260 380 G C 0.319 175.053 174.900 -0.278 0.000 0.976 380 G CA 0.112 45.099 45.100 -0.188 0.000 0.655 380 G HN 0.510 nan 8.290 nan 0.000 0.533 381 R N 0.479 120.783 120.500 -0.327 0.000 2.486 381 R HA 0.502 4.842 4.340 -0.000 0.000 0.286 381 R C -0.599 175.493 176.300 -0.347 0.000 0.999 381 R CA -0.761 55.181 56.100 -0.264 0.000 0.993 381 R CB 0.776 30.936 30.300 -0.234 0.000 1.084 381 R HN 0.153 nan 8.270 nan 0.000 0.487 382 D N 0.882 121.139 120.400 -0.239 0.000 2.294 382 D HA 0.252 4.892 4.640 -0.000 0.000 0.250 382 D C -0.706 175.286 176.300 -0.513 0.000 1.058 382 D CA -0.077 53.868 54.000 -0.093 0.000 0.950 382 D CB 1.393 42.343 40.800 0.249 0.000 1.158 382 D HN 0.473 nan 8.370 nan 0.000 0.453 383 H N 0.016 119.016 119.070 -0.116 0.000 3.240 383 H HA 0.350 4.906 4.556 -0.000 0.000 0.326 383 H C -0.405 174.781 175.328 -0.236 0.000 1.015 383 H CA -0.420 55.522 56.048 -0.176 0.000 1.504 383 H CB 0.745 30.427 29.762 -0.135 0.000 1.754 383 H HN 0.131 nan 8.280 nan 0.000 0.505 384 I N 4.925 125.300 120.570 -0.324 0.000 2.452 384 I HA 0.029 4.199 4.170 -0.000 0.000 0.287 384 I C 1.332 177.363 176.117 -0.142 0.000 1.079 384 I CA 0.284 61.336 61.300 -0.413 0.000 1.387 384 I CB 0.573 38.079 38.000 -0.823 0.000 1.404 384 I HN 0.726 nan 8.210 nan 0.000 0.522 385 I N 2.914 123.469 120.570 -0.025 0.000 3.939 385 I HA 0.353 4.523 4.170 -0.000 0.000 0.313 385 I C 0.495 176.746 176.117 0.223 0.000 1.274 385 I CA 0.150 61.530 61.300 0.133 0.000 1.301 385 I CB 0.366 38.432 38.000 0.110 0.000 1.105 385 I HN 0.696 nan 8.210 nan 0.000 0.427 386 E N 0.649 120.931 120.200 0.135 0.000 2.392 386 E HA 0.451 4.801 4.350 -0.000 0.000 0.281 386 E C -1.913 174.781 176.600 0.158 0.000 1.088 386 E CA -0.938 55.577 56.400 0.191 0.000 0.850 386 E CB 2.632 32.467 29.700 0.225 0.000 1.267 386 E HN -0.061 nan 8.360 nan 0.000 0.438 387 V N 2.257 122.301 119.914 0.218 0.000 2.540 387 V HA 0.730 4.850 4.120 -0.000 0.000 0.302 387 V C -0.765 175.595 176.094 0.444 0.000 1.035 387 V CA -0.140 62.325 62.300 0.274 0.000 0.873 387 V CB 1.403 33.386 31.823 0.266 0.000 0.992 387 V HN 0.732 nan 8.190 nan 0.000 0.428 388 V N 4.290 124.425 119.914 0.368 0.000 2.881 388 V HA 1.043 5.163 4.120 -0.000 0.000 0.316 388 V C 0.517 176.674 176.094 0.105 0.000 1.070 388 V CA 0.284 62.795 62.300 0.352 0.000 0.976 388 V CB 1.215 33.176 31.823 0.230 0.000 1.038 388 V HN 1.024 nan 8.190 nan 0.000 0.446 389 G N 1.078 109.744 108.800 -0.223 0.000 2.695 389 G HA2 0.367 4.327 3.960 -0.000 0.000 0.213 389 G HA3 0.367 4.327 3.960 -0.000 0.000 0.213 389 G C 1.024 175.797 174.900 -0.212 0.000 1.406 389 G CA 0.152 44.968 45.100 -0.473 0.000 1.049 389 G HN 1.529 nan 8.290 nan 0.000 0.573 390 S N -0.781 114.795 115.700 -0.207 0.000 2.537 390 S HA -0.110 4.360 4.470 -0.000 0.000 0.240 390 S C 1.858 176.382 174.600 -0.126 0.000 0.981 390 S CA 1.505 59.631 58.200 -0.125 0.000 0.948 390 S CB -0.341 62.796 63.200 -0.104 0.000 0.759 390 S HN 0.911 nan 8.310 nan 0.000 0.531 391 S N 1.292 116.892 115.700 -0.166 0.000 2.577 391 S HA 0.286 4.756 4.470 -0.000 0.000 0.219 391 S C 0.700 175.191 174.600 -0.182 0.000 0.962 391 S CA -0.660 57.397 58.200 -0.238 0.000 0.921 391 S CB -0.888 62.019 63.200 -0.488 0.000 0.789 391 S HN 0.749 nan 8.310 nan 0.000 0.497 392 M N 2.332 121.883 119.600 -0.082 0.000 2.284 392 M HA 0.307 4.787 4.480 -0.000 0.000 0.351 392 M C -2.457 173.836 176.300 -0.012 0.000 1.443 392 M CA -1.146 54.146 55.300 -0.014 0.000 1.031 392 M CB -0.262 32.352 32.600 0.023 0.000 1.893 392 M HN -0.077 nan 8.290 nan 0.000 0.456 393 P HA 0.159 nan 4.420 nan 0.000 0.271 393 P C -1.120 176.171 177.300 -0.015 0.000 1.218 393 P CA -0.117 62.973 63.100 -0.016 0.000 0.780 393 P CB 0.674 32.366 31.700 -0.014 0.000 0.901 394 L N 4.100 125.306 121.223 -0.029 0.000 2.281 394 L HA 0.439 4.779 4.340 -0.000 0.000 0.285 394 L C 0.929 177.743 176.870 -0.093 0.000 1.074 394 L CA -0.628 54.192 54.840 -0.034 0.000 0.817 394 L CB 0.223 42.268 42.059 -0.022 0.000 1.168 394 L HN 0.385 nan 8.230 nan 0.000 0.434 395 I N -0.303 120.170 120.570 -0.163 0.000 3.170 395 I HA 0.992 5.162 4.170 -0.000 0.000 0.312 395 I C 0.614 176.424 176.117 -0.511 0.000 1.085 395 I CA -0.560 60.559 61.300 -0.300 0.000 0.999 395 I CB 1.908 39.706 38.000 -0.336 0.000 1.233 395 I HN 0.670 nan 8.210 nan 0.000 0.467 396 G N 2.419 110.914 108.800 -0.508 0.000 2.645 396 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.239 396 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.239 396 G C -0.318 174.476 174.900 -0.177 0.000 1.331 396 G CA 0.478 45.313 45.100 -0.441 0.000 0.890 396 G HN 0.846 nan 8.290 nan 0.000 0.572 397 D N 0.328 120.663 120.400 -0.108 0.000 2.340 397 D HA 0.192 4.832 4.640 -0.000 0.000 0.220 397 D C 1.123 177.180 176.300 -0.405 0.000 1.039 397 D CA 0.562 54.414 54.000 -0.247 0.000 0.866 397 D CB -0.010 40.600 40.800 -0.317 0.000 0.913 397 D HN 0.478 nan 8.370 nan 0.000 0.523 398 H N 0.205 119.335 119.070 0.101 0.000 2.492 398 H HA 0.202 4.758 4.556 -0.000 0.000 0.264 398 H C 1.086 176.448 175.328 0.056 0.000 1.150 398 H CA -0.026 56.080 56.048 0.096 0.000 0.962 398 H CB 0.456 30.308 29.762 0.149 0.000 1.766 398 H HN 0.245 nan 8.280 nan 0.000 0.589 399 Q N 0.173 120.012 119.800 0.065 0.000 2.084 399 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 399 Q C 1.253 177.246 176.000 -0.011 0.000 0.978 399 Q CA 1.730 57.538 55.803 0.010 0.000 0.844 399 Q CB 0.196 28.913 28.738 -0.035 0.000 0.898 399 Q HN 0.365 nan 8.270 nan 0.000 0.426 400 D N 0.749 121.165 120.400 0.027 0.000 2.117 400 D HA -0.185 4.454 4.640 -0.000 0.000 0.197 400 D C 1.879 178.218 176.300 0.066 0.000 0.987 400 D CA 1.099 55.134 54.000 0.057 0.000 0.829 400 D CB 0.100 40.966 40.800 0.111 0.000 0.961 400 D HN 0.284 nan 8.370 nan 0.000 0.460 401 E N -0.170 120.091 120.200 0.101 0.000 2.072 401 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 401 E C 1.240 177.870 176.600 0.051 0.000 0.985 401 E CA 1.169 57.624 56.400 0.091 0.000 0.801 401 E CB 0.067 29.839 29.700 0.121 0.000 0.750 401 E HN 0.236 nan 8.360 nan 0.000 0.452 402 D N 0.605 121.038 120.400 0.056 0.000 2.144 402 D HA -0.132 4.508 4.640 -0.000 0.000 0.199 402 D C 1.774 178.075 176.300 0.002 0.000 0.984 402 D CA 1.044 55.069 54.000 0.041 0.000 0.834 402 D CB -0.027 40.811 40.800 0.064 0.000 0.955 402 D HN 0.185 nan 8.370 nan 0.000 0.465 403 K N 0.143 120.480 120.400 -0.106 0.000 2.057 403 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 403 K C 2.208 178.721 176.600 -0.144 0.000 1.050 403 K CA 0.795 56.924 56.287 -0.263 0.000 0.935 403 K CB -0.055 31.864 32.500 -0.968 0.000 0.715 403 K HN 0.119 nan 8.250 nan 0.000 0.439 404 Q N 0.635 120.396 119.800 -0.066 0.000 2.224 404 Q HA -0.039 4.301 4.340 -0.000 0.000 0.203 404 Q C 1.974 177.969 176.000 -0.008 0.000 0.970 404 Q CA 0.878 56.691 55.803 0.017 0.000 0.865 404 Q CB 0.088 28.867 28.738 0.068 0.000 0.922 404 Q HN 0.259 nan 8.270 nan 0.000 0.445 405 L N -0.261 120.964 121.223 0.004 0.000 2.072 405 L HA -0.146 4.194 4.340 -0.000 0.000 0.205 405 L C 2.074 178.947 176.870 0.005 0.000 1.079 405 L CA 0.879 55.722 54.840 0.005 0.000 0.752 405 L CB -0.232 41.836 42.059 0.014 0.000 0.906 405 L HN 0.272 nan 8.230 nan 0.000 0.436 406 I N -1.122 119.469 120.570 0.035 0.000 2.315 406 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 406 I C 2.445 178.569 176.117 0.011 0.000 1.117 406 I CA 0.803 62.132 61.300 0.048 0.000 1.404 406 I CB -0.200 37.874 38.000 0.123 0.000 1.071 406 I HN 0.012 nan 8.210 nan 0.000 0.419 407 V N 0.920 120.796 119.914 -0.063 0.000 2.255 407 V HA -0.338 3.782 4.120 -0.000 0.000 0.247 407 V C 2.537 178.532 176.094 -0.165 0.000 1.051 407 V CA 2.337 64.421 62.300 -0.359 0.000 1.018 407 V CB -0.620 30.888 31.823 -0.525 0.000 0.641 407 V HN 0.510 nan 8.190 nan 0.000 0.445 408 E N -0.259 119.885 120.200 -0.093 0.000 2.085 408 E HA -0.290 4.060 4.350 -0.000 0.000 0.194 408 E C 2.188 178.769 176.600 -0.032 0.000 0.994 408 E CA 1.866 58.236 56.400 -0.050 0.000 0.801 408 E CB -0.172 29.510 29.700 -0.030 0.000 0.743 408 E HN 0.466 nan 8.360 nan 0.000 0.453 409 L N 0.462 121.673 121.223 -0.020 0.000 1.970 409 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 409 L C 2.361 179.214 176.870 -0.028 0.000 1.071 409 L CA 1.600 56.433 54.840 -0.012 0.000 0.751 409 L CB -0.633 41.428 42.059 0.004 0.000 0.889 409 L HN 0.047 nan 8.230 nan 0.000 0.432 410 V N -0.900 119.010 119.914 -0.006 0.000 2.392 410 V HA -0.287 3.833 4.120 -0.000 0.000 0.249 410 V C 2.533 178.527 176.094 -0.167 0.000 1.059 410 V CA 1.651 63.906 62.300 -0.076 0.000 1.051 410 V CB -0.551 31.348 31.823 0.126 0.000 0.658 410 V HN 0.400 nan 8.190 nan 0.000 0.455 411 V N 0.601 120.504 119.914 -0.018 0.000 2.343 411 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 411 V C 2.332 178.349 176.094 -0.128 0.000 1.051 411 V CA 2.127 64.401 62.300 -0.043 0.000 1.036 411 V CB -0.789 31.039 31.823 0.007 0.000 0.654 411 V HN 0.583 nan 8.190 nan 0.000 0.451 412 N N 0.057 118.696 118.700 -0.103 0.000 2.142 412 N HA -0.117 4.623 4.740 -0.000 0.000 0.186 412 N C 1.840 177.279 175.510 -0.118 0.000 1.023 412 N CA 1.031 54.023 53.050 -0.098 0.000 0.852 412 N CB -0.299 38.156 38.487 -0.052 0.000 0.998 412 N HN 0.361 nan 8.380 nan 0.000 0.424 413 K N 1.012 121.328 120.400 -0.140 0.000 2.057 413 K HA 0.012 4.332 4.320 -0.000 0.000 0.207 413 K C 2.097 178.568 176.600 -0.216 0.000 1.049 413 K CA 0.796 57.017 56.287 -0.110 0.000 0.931 413 K CB -0.416 32.064 32.500 -0.034 0.000 0.714 413 K HN 0.302 nan 8.250 nan 0.000 0.440 414 M N 0.415 119.704 119.600 -0.519 0.000 2.117 414 M HA -0.149 4.331 4.480 -0.000 0.000 0.262 414 M C 2.101 178.295 176.300 -0.177 0.000 1.065 414 M CA 1.696 56.729 55.300 -0.445 0.000 1.114 414 M CB -0.669 31.641 32.600 -0.483 0.000 1.361 414 M HN 0.080 nan 8.290 nan 0.000 0.408 415 T N 0.500 114.933 114.554 -0.201 0.000 2.759 415 T HA -0.196 4.154 4.350 -0.000 0.000 0.269 415 T C 1.786 176.409 174.700 -0.127 0.000 1.042 415 T CA 1.382 63.333 62.100 -0.250 0.000 1.140 415 T CB -0.238 68.416 68.868 -0.356 0.000 0.864 415 T HN 0.520 nan 8.240 nan 0.000 0.455 416 Q N 0.587 120.353 119.800 -0.056 0.000 2.163 416 Q HA 0.287 4.627 4.340 -0.000 0.000 0.198 416 Q C 1.731 177.768 176.000 0.061 0.000 0.954 416 Q CA 0.372 56.188 55.803 0.021 0.000 0.851 416 Q CB -0.222 28.533 28.738 0.028 0.000 0.928 416 Q HN 0.526 nan 8.270 nan 0.000 0.459 417 A N 0.000 122.873 122.820 0.088 0.000 2.254 417 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 417 A CA 0.000 52.123 52.037 0.143 0.000 0.836 417 A CB 0.000 19.172 19.000 0.286 0.000 0.831 417 A HN 0.000 nan 8.150 nan 0.000 0.486